============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 11 1.000 58.518 18.050 33.568 -99.200 -91.000 HIS 15 0.900 51.473 16.073 32.223 -99.200 -91.000 PHE 16 1.000 51.845 6.956 32.747 -99.200 -91.000 TYR 25 0.840 47.865 8.577 29.742 -99.200 -91.000 TYR 41 0.840 67.531 17.092 42.889 -99.200 -91.000 PHE 59 1.000 54.198 9.556 47.949 -99.200 -91.000 HIS 61 0.900 59.436 9.469 52.055 -99.200 -91.000 HIS 82 0.900 62.559 2.523 36.905 -99.200 -91.000 PHE 83 1.000 57.125 8.035 34.252 -99.200 -91.000 HIS 88 0.900 70.432 19.416 35.689 -99.200 -91.000 PHE 99 1.000 73.190 11.669 38.127 -99.200 -91.000 HIS 124 0.900 64.725 1.512 31.937 -99.200 -91.000 TYR 131 0.840 69.968 6.427 20.823 -99.200 -91.000 TRP 139 1.040 71.588 9.479 17.565 -99.200 -91.000 TRP6 139 1.020 71.581 11.130 19.277 -99.200 -91.000 TYR 151 0.840 70.500 11.650 32.634 -99.200 -91.000 TYR 165 0.840 66.706 -8.600 35.761 -99.200 -91.000 HIS 166 0.900 62.710 -9.620 25.847 -99.200 -91.000 TYR 169 0.840 66.635 -13.563 35.363 -99.200 -91.000 TYR 182 0.840 57.480 22.438 26.200 -99.200 -91.000 TYR 185 0.840 52.495 20.605 38.945 -99.200 -91.000 HIS 187 0.900 64.481 21.214 40.978 -99.200 -91.000 PHE 195 1.000 68.702 30.180 30.558 -99.200 -91.000 TYR 208 0.840 75.603 25.297 31.161 -99.200 -91.000 TRP 217 1.040 63.813 22.261 23.442 -99.200 -91.000 TRP6 217 1.020 64.281 22.050 25.775 -99.200 -91.000 HIS 219 0.900 53.105 20.207 27.604 -99.200 -91.000 HIS 223 0.900 58.486 11.224 27.873 -99.200 -91.000 TYR 240 0.840 57.878 0.363 20.992 -99.200 -91.000 HIS 241 0.900 64.692 6.457 19.019 -99.200 -91.000 TRP 265 1.040 69.011 38.232 23.041 -99.200 -91.000 TRP6 265 1.020 70.033 36.133 23.353 -99.200 -91.000 HIS 277 0.900 76.479 21.821 26.465 -99.200 -91.000 TYR 281 0.840 71.335 15.261 23.727 -99.200 -91.000 TYR 294 0.840 53.865 10.356 20.216 -99.200 -91.000 PHE 300 1.000 59.056 25.493 22.074 -99.200 -91.000 TRP 310 1.040 51.806 25.372 36.335 -99.200 -91.000 TRP6 310 1.020 53.692 24.947 37.687 -99.200 -91.000 TYR 311 0.840 57.804 26.725 35.627 -99.200 -91.000 TRP 317 1.040 55.618 23.045 42.479 -99.200 -91.000 TRP6 317 1.020 57.355 22.900 40.892 -99.200 -91.000 TRP 318 1.040 58.296 29.602 40.275 -99.200 -91.000 TRP6 318 1.020 59.789 31.369 40.756 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r66A1 MET 1 HA 0.02 0.06 0.17 -0.75 4.52 4.02 1r66A1 MET 1 HB2 0.01 -0.10 0.08 -0.04 2.15 2.11 1r66A1 MET 1 HB3 0.02 0.13 0.02 -0.04 2.03 2.16 1r66A1 MET 1 HG2 0.01 0.03 0.05 -0.04 2.63 2.68 1r66A1 MET 1 HG3 0.01 -0.03 0.01 -0.04 2.56 2.51 1r66A1 MET 1 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.01 1r66A1 ARG 2 H 0.02 0.19 0.23 -0.55 8.46 8.34 1r66A1 ARG 2 HA 0.02 0.21 1.12 -0.75 4.34 4.94 1r66A1 ARG 2 HB2 0.01 -0.01 0.04 -0.04 1.90 1.90 1r66A1 ARG 2 HB3 0.01 0.13 0.21 -0.04 1.80 2.11 1r66A1 ARG 2 HG2 0.01 -0.18 -0.21 -0.04 1.67 1.25 1r66A1 ARG 2 HG3 0.02 0.03 -0.11 -0.04 1.67 1.56 1r66A1 ARG 2 HD2 0.00 0.06 -0.44 -0.04 3.22 2.80 1r66A1 ARG 2 HD3 0.01 -0.02 -0.16 -0.04 3.22 3.01 1r66A1 LEU 3 H 0.04 0.81 0.47 -0.55 8.37 9.13 1r66A1 LEU 3 HA 0.04 0.28 1.15 -0.75 4.35 5.06 1r66A1 LEU 3 HB2 0.07 0.00 -0.13 -0.04 1.64 1.54 1r66A1 LEU 3 HB3 0.08 0.00 0.07 -0.04 1.64 1.75 1r66A1 LEU 3 HG 0.10 0.05 -0.13 -0.04 1.64 1.61 1r66A1 LEU 3 HD13 0.22 -0.01 -0.18 -0.04 0.93 0.93 1r66A1 LEU 3 HD23 0.13 -0.03 -0.36 -0.04 0.89 0.59 1r66A1 LEU 4 H 0.04 0.61 0.43 -0.55 8.37 8.90 1r66A1 LEU 4 HA 0.04 0.23 1.06 -0.75 4.35 4.94 1r66A1 LEU 4 HB2 0.01 0.12 -0.09 -0.04 1.64 1.63 1r66A1 LEU 4 HB3 0.00 -0.04 0.09 -0.04 1.64 1.65 1r66A1 LEU 4 HG 0.01 0.07 -0.07 -0.04 1.64 1.61 1r66A1 LEU 4 HD13 -0.02 0.02 -0.20 -0.04 0.93 0.69 1r66A1 LEU 4 HD23 0.00 -0.06 -0.33 -0.04 0.89 0.47 1r66A1 VAL 5 H 0.08 0.82 0.39 -0.55 8.24 8.98 1r66A1 VAL 5 HA 0.12 0.27 1.20 -0.75 4.13 4.97 1r66A1 VAL 5 HB 0.15 -0.06 0.23 -0.04 2.12 2.40 1r66A1 VAL 5 HG13 0.31 -0.01 -0.12 -0.04 0.97 1.11 1r66A1 VAL 5 HG23 0.26 0.02 -0.14 -0.04 0.95 1.04 1r66A1 THR 6 H 0.13 0.47 0.35 -0.55 8.28 8.68 1r66A1 THR 6 HA 0.08 0.22 0.87 -0.75 4.39 4.81 1r66A1 THR 6 HB 0.14 -0.04 0.19 -0.04 4.32 4.57 1r66A1 THR 6 HG23 0.03 0.07 -0.01 -0.04 1.22 1.27 1r66A1 GLY 7 H 0.09 0.63 0.45 -0.55 8.43 9.04 1r66A1 GLY 7 HA2 0.07 -0.09 0.41 -0.51 4.01 3.90 1r66A1 GLY 7 HA3 0.11 0.05 0.28 -0.51 4.01 3.94 1r66A1 GLY 8 H 0.10 0.30 -0.41 -0.55 8.43 7.88 1r66A1 GLY 8 HA2 -0.06 0.01 0.05 -0.51 4.01 3.50 1r66A1 GLY 8 HA3 0.08 0.20 0.11 -0.51 4.01 3.88 1r66A1 ALA 9 H 0.10 -0.07 -0.55 -0.55 8.40 7.33 1r66A1 ALA 9 HA 0.04 0.37 0.88 -0.75 4.34 4.89 1r66A1 ALA 9 HB3 0.13 -0.01 -0.10 -0.04 1.41 1.39 1r66A1 GLY 10 H 0.02 0.35 -0.19 -0.55 8.43 8.06 1r66A1 GLY 10 HA2 0.09 0.32 0.66 -0.51 4.01 4.57 1r66A1 GLY 10 HA3 0.05 -0.05 0.33 -0.51 4.01 3.82 1r66A1 PHE 11 H 0.25 0.07 0.16 -0.55 8.34 8.27 1r66A1 PHE 11 HA 0.05 0.31 0.38 -0.75 4.62 4.61 1r66A1 PHE 11 HB2 0.15 0.09 0.21 -0.04 3.15 3.57 1r66A1 PHE 11 HB3 0.07 -0.14 0.21 -0.04 3.06 3.16 1r66A1 PHE 11 HD2 0.04 0.06 -0.19 -0.04 7.28 7.15 1r66A1 PHE 11 HE2 -0.05 0.08 -0.38 -0.04 7.38 7.00 1r66A1 PHE 11 HZ -0.13 -0.11 -0.65 -0.04 7.32 6.40 1r66A1 ILE 12 H -0.10 0.06 0.02 -0.55 8.25 7.69 1r66A1 ILE 12 HA -0.67 0.14 0.44 -0.75 4.18 3.34 1r66A1 ILE 12 HB -0.16 0.03 0.02 -0.04 1.89 1.74 1r66A1 ILE 12 HG12 -0.56 0.00 -0.04 -0.04 1.49 0.85 1r66A1 ILE 12 HG13 -0.27 -0.10 0.02 -0.04 1.21 0.82 1r66A1 ILE 12 HG23 -0.25 0.02 -0.11 -0.04 0.93 0.54 1r66A1 ILE 12 HD13 0.19 0.02 -0.02 -0.04 0.88 1.02 1r66A1 GLY 13 H -0.39 0.01 -0.27 -0.55 8.43 7.24 1r66A1 GLY 13 HA2 -1.73 0.07 0.21 -0.51 4.01 2.05 1r66A1 GLY 13 HA3 -0.54 0.15 0.08 -0.51 4.01 3.20 1r66A1 SER 14 H -0.16 0.33 -0.46 -0.55 8.46 7.62 1r66A1 SER 14 HA -0.09 0.14 0.47 -0.75 4.49 4.25 1r66A1 SER 14 HB2 -0.16 0.06 -0.10 -0.04 3.95 3.71 1r66A1 SER 14 HB3 -0.07 -0.06 -0.15 -0.04 3.93 3.61 1r66A1 HIS 15 H -0.11 0.32 -0.33 -0.55 8.41 7.74 1r66A1 HIS 15 HA -0.13 0.06 0.43 -0.75 4.63 4.23 1r66A1 HIS 15 HB2 -0.23 0.11 0.08 -0.04 3.26 3.19 1r66A1 HIS 15 HB3 -0.22 0.06 0.07 -0.04 3.20 3.07 1r66A1 HIS 15 HD2 0.02 0.03 -0.29 -0.04 6.97 6.69 1r66A1 HIS 15 HE1 0.06 -0.00 -0.03 -0.04 7.75 7.73 1r66A1 PHE 16 H -0.01 0.47 -0.19 -0.55 8.34 8.06 1r66A1 PHE 16 HA 0.16 -0.01 0.33 -0.75 4.62 4.34 1r66A1 PHE 16 HB2 -0.09 -0.06 0.04 -0.04 3.15 3.01 1r66A1 PHE 16 HB3 -0.18 0.13 0.09 -0.04 3.06 3.06 1r66A1 PHE 16 HD2 0.12 -0.02 -0.12 -0.04 7.28 7.22 1r66A1 PHE 16 HE2 -0.10 0.03 -0.13 -0.04 7.38 7.14 1r66A1 PHE 16 HZ -0.04 0.08 -0.14 -0.04 7.32 7.18 1r66A1 VAL 17 H 0.04 0.50 -0.20 -0.55 8.24 8.02 1r66A1 VAL 17 HA -0.00 0.03 0.36 -0.75 4.13 3.76 1r66A1 VAL 17 HB -0.02 0.09 0.13 -0.04 2.12 2.27 1r66A1 VAL 17 HG13 0.00 -0.00 -0.19 -0.04 0.97 0.74 1r66A1 VAL 17 HG23 0.11 0.02 -0.02 -0.04 0.95 1.02 1r66A1 ARG 18 H -0.15 0.73 -0.05 -0.55 8.46 8.45 1r66A1 ARG 18 HA -0.13 0.04 0.39 -0.75 4.34 3.88 1r66A1 ARG 18 HB2 -0.29 0.02 0.14 -0.04 1.90 1.73 1r66A1 ARG 18 HB3 -0.20 -0.05 -0.04 -0.04 1.80 1.47 1r66A1 ARG 18 HG2 -0.13 -0.07 -0.02 -0.04 1.67 1.40 1r66A1 ARG 18 HG3 -0.18 0.17 0.08 -0.04 1.67 1.69 1r66A1 ARG 18 HD2 -0.13 -0.08 -0.05 -0.04 3.22 2.92 1r66A1 ARG 18 HD3 -0.28 0.29 0.05 -0.04 3.22 3.24 1r66A1 GLN 19 H -0.27 0.60 -0.25 -0.55 8.47 8.00 1r66A1 GLN 19 HA -0.31 0.04 0.46 -0.75 4.36 3.79 1r66A1 GLN 19 HB2 -0.26 0.11 0.08 -0.04 2.15 2.03 1r66A1 GLN 19 HB3 -0.60 -0.08 -0.05 -0.04 2.02 1.25 1r66A1 GLN 19 HG2 -0.54 0.14 0.03 -0.04 2.40 2.00 1r66A1 GLN 19 HG3 -0.00 -0.10 -0.04 -0.04 2.39 2.20 1r66A1 GLN 19 HE21 -0.11 0.01 -0.03 -0.04 6.97 6.80 1r66A1 GLN 19 HE22 -0.17 0.01 -0.03 -0.04 7.69 7.46 1r66A1 LEU 20 H -0.34 0.73 -0.04 -0.55 8.37 8.17 1r66A1 LEU 20 HA -0.37 -0.06 0.40 -0.75 4.35 3.57 1r66A1 LEU 20 HB2 -0.39 0.01 0.08 -0.04 1.64 1.30 1r66A1 LEU 20 HB3 -0.17 0.06 0.14 -0.04 1.64 1.63 1r66A1 LEU 20 HG -0.05 0.03 -0.30 -0.04 1.64 1.28 1r66A1 LEU 20 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.87 1r66A1 LEU 20 HD23 0.04 -0.02 -0.13 -0.04 0.89 0.73 1r66A1 LEU 21 H -0.15 0.55 -0.21 -0.55 8.37 8.01 1r66A1 LEU 21 HA -0.07 0.09 0.38 -0.75 4.35 3.99 1r66A1 LEU 21 HB2 -0.08 0.07 0.06 -0.04 1.64 1.64 1r66A1 LEU 21 HB3 -0.06 -0.05 0.04 -0.04 1.64 1.54 1r66A1 LEU 21 HG -0.05 0.01 -0.01 -0.04 1.64 1.56 1r66A1 LEU 21 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.77 1r66A1 LEU 21 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.72 1r66A1 ALA 22 H -0.19 0.24 -0.49 -0.55 8.40 7.42 1r66A1 ALA 22 HA -0.10 0.07 0.57 -0.75 4.34 4.13 1r66A1 ALA 22 HB3 -0.15 -0.03 0.11 -0.04 1.41 1.30 1r66A1 GLY 23 H -0.19 0.39 -0.45 -0.55 8.43 7.64 1r66A1 GLY 23 HA2 -0.10 0.09 0.22 -0.51 4.01 3.71 1r66A1 GLY 23 HA3 -0.09 0.11 0.59 -0.51 4.01 4.11 1r66A1 ALA 24 H -0.36 0.47 -0.01 -0.55 8.40 7.96 1r66A1 ALA 24 HA -0.15 0.09 0.41 -0.75 4.34 3.93 1r66A1 ALA 24 HB3 -0.50 -0.03 -0.01 -0.04 1.41 0.83 1r66A1 TYR 25 H -0.26 0.16 -0.43 -0.55 8.29 7.20 1r66A1 TYR 25 HA -0.02 0.17 0.82 -0.75 4.56 4.78 1r66A1 TYR 25 HB2 -0.09 0.11 0.14 -0.04 3.06 3.18 1r66A1 TYR 25 HB3 -0.02 -0.01 0.02 -0.04 2.98 2.92 1r66A1 TYR 25 HD2 -0.21 0.13 -0.16 -0.04 7.15 6.87 1r66A1 TYR 25 HE2 -0.50 0.02 -0.10 -0.04 6.85 6.23 1r66A1 PRO 26 HA 0.02 0.12 0.29 -0.51 4.44 4.35 1r66A1 PRO 26 HB2 0.02 0.02 -0.08 -0.04 2.28 2.20 1r66A1 PRO 26 HB3 0.01 0.04 0.06 -0.04 2.02 2.08 1r66A1 PRO 26 HG2 0.04 -0.01 0.02 -0.04 2.03 2.03 1r66A1 PRO 26 HG3 0.01 0.06 0.01 -0.04 2.03 2.07 1r66A1 PRO 26 HD2 0.10 0.06 0.11 -0.04 3.68 3.90 1r66A1 PRO 26 HD3 0.02 0.26 -0.58 -0.04 3.65 3.31 1r66A1 ASP 27 H 0.07 0.04 -0.37 -0.55 8.40 7.60 1r66A1 ASP 27 HA 0.03 0.16 0.56 -0.75 4.63 4.63 1r66A1 ASP 27 HB2 0.04 -0.06 -0.01 -0.04 2.71 2.63 1r66A1 ASP 27 HB3 0.02 0.06 0.01 -0.04 2.70 2.75 1r66A1 VAL 28 H 0.08 0.52 -0.47 -0.55 8.24 7.82 1r66A1 VAL 28 HA 0.04 0.23 0.82 -0.75 4.13 4.47 1r66A1 VAL 28 HB 0.12 -0.02 0.13 -0.04 2.12 2.30 1r66A1 VAL 28 HG13 0.09 -0.01 -0.19 -0.04 0.97 0.82 1r66A1 VAL 28 HG23 0.03 -0.04 -0.16 -0.04 0.95 0.74 1r66A1 PRO 29 HA 0.02 0.11 0.73 -0.51 4.44 4.80 1r66A1 PRO 29 HB2 0.02 -0.02 0.00 -0.04 2.28 2.24 1r66A1 PRO 29 HB3 0.01 0.01 0.03 -0.04 2.02 2.03 1r66A1 PRO 29 HG2 0.02 -0.01 0.04 -0.04 2.03 2.03 1r66A1 PRO 29 HG3 0.02 0.07 -0.04 -0.04 2.03 2.04 1r66A1 PRO 29 HD2 0.03 0.08 0.11 -0.04 3.68 3.85 1r66A1 PRO 29 HD3 0.03 0.23 -0.61 -0.04 3.65 3.25 1r66A1 ALA 30 H 0.01 0.19 0.12 -0.55 8.40 8.17 1r66A1 ALA 30 HA 0.03 0.23 1.03 -0.75 4.34 4.87 1r66A1 ALA 30 HB3 0.01 -0.01 -0.10 -0.04 1.41 1.28 1r66A1 ASP 31 H 0.02 0.58 0.22 -0.55 8.40 8.67 1r66A1 ASP 31 HA 0.01 0.10 0.82 -0.75 4.63 4.80 1r66A1 ASP 31 HB2 0.01 0.20 0.08 -0.04 2.71 2.96 1r66A1 ASP 31 HB3 0.01 -0.07 0.02 -0.04 2.70 2.62 1r66A1 GLU 32 H 0.02 0.38 0.27 -0.55 8.60 8.72 1r66A1 GLU 32 HA 0.02 0.24 0.72 -0.75 4.29 4.51 1r66A1 GLU 32 HB2 0.01 0.04 -0.05 -0.04 2.09 2.05 1r66A1 GLU 32 HB3 0.02 -0.08 0.10 -0.04 1.99 1.99 1r66A1 GLU 32 HG2 0.02 -0.07 -0.42 -0.04 2.34 1.83 1r66A1 GLU 32 HG3 0.02 0.18 0.05 -0.04 2.34 2.54 1r66A1 VAL 33 H 0.03 0.92 0.29 -0.55 8.24 8.93 1r66A1 VAL 33 HA 0.05 0.26 1.07 -0.75 4.13 4.75 1r66A1 VAL 33 HB 0.04 -0.02 0.02 -0.04 2.12 2.12 1r66A1 VAL 33 HG13 0.08 -0.03 -0.19 -0.04 0.97 0.78 1r66A1 VAL 33 HG23 0.04 0.00 -0.26 -0.04 0.95 0.69 1r66A1 ILE 34 H 0.04 0.69 0.45 -0.55 8.25 8.88 1r66A1 ILE 34 HA 0.03 0.28 1.07 -0.75 4.18 4.81 1r66A1 ILE 34 HB 0.01 -0.08 0.16 -0.04 1.89 1.94 1r66A1 ILE 34 HG12 0.01 -0.00 -0.07 -0.04 1.49 1.39 1r66A1 ILE 34 HG13 0.02 -0.06 -0.34 -0.04 1.21 0.79 1r66A1 ILE 34 HG23 -0.02 -0.03 -0.19 -0.04 0.93 0.65 1r66A1 ILE 34 HD13 0.01 0.05 -0.14 -0.04 0.88 0.76 1r66A1 VAL 35 H 0.03 0.83 0.43 -0.55 8.24 8.98 1r66A1 VAL 35 HA 0.06 0.26 1.12 -0.75 4.13 4.82 1r66A1 VAL 35 HB 0.21 0.02 0.14 -0.04 2.12 2.45 1r66A1 VAL 35 HG13 0.16 -0.05 -0.29 -0.04 0.97 0.75 1r66A1 VAL 35 HG23 0.12 0.03 -0.15 -0.04 0.95 0.91 1r66A1 LEU 36 H 0.01 0.49 0.20 -0.55 8.37 8.52 1r66A1 LEU 36 HA -0.19 0.37 0.96 -0.75 4.35 4.74 1r66A1 LEU 36 HB2 -0.05 0.12 -0.14 -0.04 1.64 1.53 1r66A1 LEU 36 HB3 -0.01 -0.10 0.06 -0.04 1.64 1.55 1r66A1 LEU 36 HG -0.03 -0.10 -0.43 -0.04 1.64 1.05 1r66A1 LEU 36 HD13 -0.08 0.03 -0.27 -0.04 0.93 0.57 1r66A1 LEU 36 HD23 -0.03 0.01 -0.30 -0.04 0.89 0.52 1r66A1 ASP 37 H -0.20 0.78 0.34 -0.55 8.40 8.78 1r66A1 ASP 37 HA 0.05 -0.04 0.92 -0.75 4.63 4.80 1r66A1 ASP 37 HB2 0.13 -0.02 -0.32 -0.04 2.71 2.46 1r66A1 ASP 37 HB3 0.25 0.16 -0.03 -0.04 2.70 3.04 1r66A1 SER 38 H 0.07 0.02 0.19 -0.55 8.46 8.18 1r66A1 SER 38 HA 0.21 0.20 0.64 -0.75 4.49 4.79 1r66A1 SER 38 HB2 0.07 0.07 -0.00 -0.04 3.95 4.05 1r66A1 SER 38 HB3 0.05 -0.00 -0.06 -0.04 3.93 3.87 1r66A1 LEU 39 H 0.10 -0.09 -0.30 -0.55 8.37 7.54 1r66A1 LEU 39 HA 0.03 -0.09 0.24 -0.75 4.35 3.77 1r66A1 LEU 39 HB2 -0.07 0.15 -0.01 -0.04 1.64 1.67 1r66A1 LEU 39 HB3 -0.05 0.12 0.07 -0.04 1.64 1.74 1r66A1 LEU 39 HG 0.06 0.01 -0.28 -0.04 1.64 1.38 1r66A1 LEU 39 HD13 -0.44 0.02 -0.09 -0.04 0.93 0.38 1r66A1 LEU 39 HD23 0.04 -0.02 -0.24 -0.04 0.89 0.63 1r66A1 THR 40 H -0.01 -0.14 -0.05 -0.55 8.28 7.53 1r66A1 THR 40 HA 0.05 0.25 0.45 -0.75 4.39 4.39 1r66A1 THR 40 HB 0.05 -0.01 0.19 -0.04 4.32 4.50 1r66A1 THR 40 HG23 0.01 0.00 -0.03 -0.04 1.22 1.17 1r66A1 TYR 41 H 0.23 0.11 0.14 -0.55 8.29 8.22 1r66A1 TYR 41 HA 0.02 0.19 0.37 -0.75 4.56 4.39 1r66A1 TYR 41 HB2 0.02 0.14 0.10 -0.04 3.06 3.27 1r66A1 TYR 41 HB3 0.01 0.00 0.15 -0.04 2.98 3.10 1r66A1 TYR 41 HD2 -0.14 0.07 -0.07 -0.04 7.15 6.97 1r66A1 TYR 41 HE2 -0.33 -0.04 -0.01 -0.04 6.85 6.43 1r66A1 ALA 42 H -0.87 -0.16 -0.47 -0.55 8.40 6.36 1r66A1 ALA 42 HA -0.32 0.24 0.70 -0.75 4.34 4.21 1r66A1 ALA 42 HB3 -0.66 -0.05 0.06 -0.04 1.41 0.72 1r66A1 GLY 43 H -0.11 0.27 -0.22 -0.55 8.43 7.81 1r66A1 GLY 43 HA2 0.03 0.16 0.53 -0.51 4.01 4.22 1r66A1 GLY 43 HA3 0.01 -0.23 0.19 -0.51 4.01 3.47 1r66A1 ASN 44 H 0.08 0.67 0.19 -0.55 8.53 8.92 1r66A1 ASN 44 HA 0.01 0.14 0.84 -0.75 4.76 5.00 1r66A1 ASN 44 HB2 0.11 0.13 -0.45 -0.04 2.88 2.62 1r66A1 ASN 44 HB3 0.28 0.01 0.09 -0.04 2.79 3.13 1r66A1 ASN 44 HD21 -0.51 0.09 -0.03 -0.04 7.03 6.54 1r66A1 ASN 44 HD22 -0.30 0.03 -0.09 -0.04 7.74 7.35 1r66A1 ARG 45 H -0.05 0.25 0.10 -0.55 8.46 8.21 1r66A1 ARG 45 HA -0.22 0.07 0.38 -0.75 4.34 3.82 1r66A1 ARG 45 HB2 -0.10 0.02 0.05 -0.04 1.90 1.84 1r66A1 ARG 45 HB3 -0.20 0.06 -0.00 -0.04 1.80 1.62 1r66A1 ARG 45 HG2 -0.52 0.00 -0.02 -0.04 1.67 1.09 1r66A1 ARG 45 HG3 -0.19 -0.03 0.02 -0.04 1.67 1.43 1r66A1 ARG 45 HD2 -0.11 0.02 -0.01 -0.04 3.22 3.08 1r66A1 ARG 45 HD3 -0.20 0.04 -0.02 -0.04 3.22 3.00 1r66A1 ALA 46 H 0.07 0.09 -0.27 -0.55 8.40 7.74 1r66A1 ALA 46 HA 0.08 0.11 0.50 -0.75 4.34 4.28 1r66A1 ALA 46 HB3 0.30 0.03 0.04 -0.04 1.41 1.74 1r66A1 ASN 47 H 0.16 0.44 -0.34 -0.55 8.53 8.23 1r66A1 ASN 47 HA -0.37 0.04 0.39 -0.75 4.76 4.07 1r66A1 ASN 47 HB2 -0.00 0.10 0.07 -0.04 2.88 3.00 1r66A1 ASN 47 HB3 -0.22 -0.03 0.02 -0.04 2.79 2.51 1r66A1 ASN 47 HD21 0.49 -0.06 -0.04 -0.04 7.03 7.39 1r66A1 ASN 47 HD22 0.17 0.07 -0.23 -0.04 7.74 7.71 1r66A1 LEU 48 H -0.06 0.34 -0.41 -0.55 8.37 7.68 1r66A1 LEU 48 HA -0.12 0.22 0.86 -0.75 4.35 4.56 1r66A1 LEU 48 HB2 -0.13 0.06 0.01 -0.04 1.64 1.53 1r66A1 LEU 48 HB3 -0.06 -0.01 0.03 -0.04 1.64 1.56 1r66A1 LEU 48 HG -0.06 -0.08 -0.19 -0.04 1.64 1.27 1r66A1 LEU 48 HD13 0.02 -0.01 -0.18 -0.04 0.93 0.72 1r66A1 LEU 48 HD23 -0.04 0.06 -0.04 -0.04 0.89 0.83 1r66A1 ALA 49 H -0.01 0.38 -0.27 -0.55 8.40 7.95 1r66A1 ALA 49 HA -0.02 0.01 0.46 -0.75 4.34 4.03 1r66A1 ALA 49 HB3 0.04 0.01 0.12 -0.04 1.41 1.54 1r66A1 PRO 50 HA 0.01 0.07 0.34 -0.51 4.44 4.34 1r66A1 PRO 50 HB2 -0.04 0.06 -0.14 -0.04 2.28 2.11 1r66A1 PRO 50 HB3 0.01 0.01 0.07 -0.04 2.02 2.06 1r66A1 PRO 50 HG2 -0.02 0.07 -0.03 -0.04 2.03 2.00 1r66A1 PRO 50 HG3 0.10 0.00 -0.00 -0.04 2.03 2.09 1r66A1 PRO 50 HD2 -0.07 0.11 -0.39 -0.04 3.68 3.29 1r66A1 PRO 50 HD3 0.05 0.13 0.03 -0.04 3.65 3.81 1r66A1 VAL 51 H -0.04 0.42 -0.59 -0.55 8.24 7.48 1r66A1 VAL 51 HA -0.03 0.19 0.90 -0.75 4.13 4.43 1r66A1 VAL 51 HB -0.04 -0.02 0.13 -0.04 2.12 2.15 1r66A1 VAL 51 HG13 -0.07 0.00 -0.19 -0.04 0.97 0.67 1r66A1 VAL 51 HG23 -0.05 -0.00 -0.13 -0.04 0.95 0.73 1r66A1 ASP 52 H -0.02 0.33 0.01 -0.55 8.40 8.16 1r66A1 ASP 52 HA -0.01 0.11 0.40 -0.75 4.63 4.37 1r66A1 ASP 52 HB2 -0.02 -0.01 0.07 -0.04 2.71 2.70 1r66A1 ASP 52 HB3 -0.05 -0.03 0.05 -0.04 2.70 2.63 1r66A1 ALA 53 H -0.01 0.08 -0.46 -0.55 8.40 7.46 1r66A1 ALA 53 HA -0.00 0.08 0.45 -0.75 4.34 4.12 1r66A1 ALA 53 HB3 -0.01 -0.01 -0.01 -0.04 1.41 1.34 1r66A1 ASP 54 H -0.01 0.43 -0.36 -0.55 8.40 7.91 1r66A1 ASP 54 HA -0.01 0.10 0.60 -0.75 4.63 4.57 1r66A1 ASP 54 HB2 -0.02 0.01 0.15 -0.04 2.71 2.82 1r66A1 ASP 54 HB3 -0.01 -0.03 0.13 -0.04 2.70 2.75 1r66A1 PRO 55 HA 0.01 0.13 0.46 -0.51 4.44 4.52 1r66A1 PRO 55 HB2 0.00 0.04 0.00 -0.04 2.28 2.28 1r66A1 PRO 55 HB3 0.00 0.00 0.14 -0.04 2.02 2.13 1r66A1 PRO 55 HG2 -0.00 0.03 0.11 -0.04 2.03 2.12 1r66A1 PRO 55 HG3 -0.00 0.01 0.13 -0.04 2.03 2.13 1r66A1 PRO 55 HD2 -0.01 0.03 0.30 -0.04 3.68 3.96 1r66A1 PRO 55 HD3 -0.00 0.37 0.39 -0.04 3.65 4.37 1r66A1 ARG 56 H 0.00 0.06 -0.25 -0.55 8.46 7.71 1r66A1 ARG 56 HA 0.01 0.18 0.57 -0.75 4.34 4.34 1r66A1 ARG 56 HB2 -0.00 -0.05 -0.05 -0.04 1.90 1.76 1r66A1 ARG 56 HB3 0.01 -0.04 -0.11 -0.04 1.80 1.62 1r66A1 ARG 56 HG2 0.00 0.14 0.05 -0.04 1.67 1.82 1r66A1 ARG 56 HG3 -0.00 -0.14 0.02 -0.04 1.67 1.52 1r66A1 ARG 56 HD2 -0.00 0.17 -0.03 -0.04 3.22 3.32 1r66A1 ARG 56 HD3 -0.00 -0.05 0.07 -0.04 3.22 3.19 1r66A1 LEU 57 H 0.02 0.28 -0.48 -0.55 8.37 7.64 1r66A1 LEU 57 HA 0.04 0.26 0.90 -0.75 4.35 4.80 1r66A1 LEU 57 HB2 0.02 -0.08 -0.04 -0.04 1.64 1.51 1r66A1 LEU 57 HB3 0.02 0.24 0.09 -0.04 1.64 1.96 1r66A1 LEU 57 HG 0.09 -0.06 -0.48 -0.04 1.64 1.15 1r66A1 LEU 57 HD13 0.09 -0.00 -0.15 -0.04 0.93 0.82 1r66A1 LEU 57 HD23 0.02 -0.01 -0.16 -0.04 0.89 0.71 1r66A1 ARG 58 H 0.05 0.71 0.41 -0.55 8.46 9.08 1r66A1 ARG 58 HA 0.07 0.15 0.90 -0.75 4.34 4.71 1r66A1 ARG 58 HB2 0.03 0.09 -0.01 -0.04 1.90 1.97 1r66A1 ARG 58 HB3 0.03 0.03 0.08 -0.04 1.80 1.90 1r66A1 ARG 58 HG2 0.01 -0.10 -0.31 -0.04 1.67 1.22 1r66A1 ARG 58 HG3 0.03 0.01 -0.03 -0.04 1.67 1.64 1r66A1 ARG 58 HD2 0.01 0.04 -0.05 -0.04 3.22 3.18 1r66A1 ARG 58 HD3 0.00 0.02 -0.07 -0.04 3.22 3.14 1r66A1 PHE 59 H 0.19 0.24 0.10 -0.55 8.34 8.32 1r66A1 PHE 59 HA 0.03 0.11 0.99 -0.75 4.62 4.99 1r66A1 PHE 59 HB2 0.01 0.04 -0.02 -0.04 3.15 3.14 1r66A1 PHE 59 HB3 0.02 0.03 0.10 -0.04 3.06 3.17 1r66A1 PHE 59 HD2 0.02 0.02 -0.15 -0.04 7.28 7.13 1r66A1 PHE 59 HE2 -0.00 -0.09 -0.19 -0.04 7.38 7.05 1r66A1 PHE 59 HZ -0.05 -0.09 -0.15 -0.04 7.32 6.99 1r66A1 VAL 60 H -0.65 0.85 0.34 -0.55 8.24 8.22 1r66A1 VAL 60 HA -0.20 0.19 0.96 -0.75 4.13 4.33 1r66A1 VAL 60 HB -0.21 -0.03 0.14 -0.04 2.12 1.97 1r66A1 VAL 60 HG13 -0.10 -0.02 -0.30 -0.04 0.97 0.50 1r66A1 VAL 60 HG23 -0.08 0.03 -0.22 -0.04 0.95 0.63 1r66A1 HIS 61 H -0.04 0.24 0.08 -0.55 8.41 8.14 1r66A1 HIS 61 HA -0.16 0.23 0.72 -0.75 4.63 4.68 1r66A1 HIS 61 HB2 0.28 0.00 0.05 -0.04 3.26 3.56 1r66A1 HIS 61 HB3 0.05 0.01 0.21 -0.04 3.20 3.42 1r66A1 HIS 61 HD2 0.05 0.04 -0.00 -0.04 6.97 7.01 1r66A1 HIS 61 HE1 0.06 0.00 -0.02 -0.04 7.75 7.74 1r66A1 GLY 62 H 0.03 0.44 0.09 -0.55 8.43 8.44 1r66A1 GLY 62 HA2 -0.11 0.09 0.40 -0.51 4.01 3.88 1r66A1 GLY 62 HA3 -0.07 0.08 0.19 -0.51 4.01 3.69 1r66A1 ASP 63 H -0.04 0.21 0.11 -0.55 8.40 8.13 1r66A1 ASP 63 HA 0.01 0.10 0.80 -0.75 4.63 4.78 1r66A1 ASP 63 HB2 -0.02 0.11 -0.03 -0.04 2.71 2.73 1r66A1 ASP 63 HB3 -0.02 -0.01 0.06 -0.04 2.70 2.69 1r66A1 ILE 64 H 0.01 0.13 0.13 -0.55 8.25 7.97 1r66A1 ILE 64 HA -0.03 0.17 0.37 -0.75 4.18 3.94 1r66A1 ILE 64 HB -0.05 0.17 0.05 -0.04 1.89 2.03 1r66A1 ILE 64 HG12 0.04 -0.17 0.06 -0.04 1.49 1.37 1r66A1 ILE 64 HG13 0.01 0.03 -0.19 -0.04 1.21 1.02 1r66A1 ILE 64 HG23 0.05 -0.00 0.01 -0.04 0.93 0.95 1r66A1 ILE 64 HD13 0.14 0.04 -0.15 -0.04 0.88 0.87 1r66A1 ARG 65 H -0.01 -0.06 -0.39 -0.55 8.46 7.45 1r66A1 ARG 65 HA -0.02 0.25 0.63 -0.75 4.34 4.44 1r66A1 ARG 65 HB2 -0.00 -0.07 -0.03 -0.04 1.90 1.75 1r66A1 ARG 65 HB3 -0.01 0.05 0.03 -0.04 1.80 1.83 1r66A1 ARG 65 HG2 -0.00 0.10 -0.09 -0.04 1.67 1.63 1r66A1 ARG 65 HG3 0.00 -0.11 -0.06 -0.04 1.67 1.47 1r66A1 ARG 65 HD2 0.01 0.03 -0.06 -0.04 3.22 3.15 1r66A1 ARG 65 HD3 0.01 0.12 -0.18 -0.04 3.22 3.13 1r66A1 ASP 66 H -0.02 0.36 -0.52 -0.55 8.40 7.67 1r66A1 ASP 66 HA -0.02 0.11 0.64 -0.75 4.63 4.61 1r66A1 ASP 66 HB2 -0.03 -0.05 0.07 -0.04 2.71 2.66 1r66A1 ASP 66 HB3 -0.03 0.16 0.22 -0.04 2.70 3.00 1r66A1 ALA 67 H -0.02 0.32 0.12 -0.55 8.40 8.26 1r66A1 ALA 67 HA -0.04 0.13 0.22 -0.75 4.34 3.90 1r66A1 ALA 67 HB3 -0.03 0.04 0.04 -0.04 1.41 1.42 1r66A1 GLY 68 H -0.02 0.03 -0.26 -0.55 8.43 7.63 1r66A1 GLY 68 HA2 -0.02 0.14 0.35 -0.51 4.01 3.97 1r66A1 GLY 68 HA3 -0.02 0.03 0.24 -0.51 4.01 3.75 1r66A1 LEU 69 H -0.03 0.02 -0.16 -0.55 8.37 7.65 1r66A1 LEU 69 HA -0.03 0.08 0.33 -0.75 4.35 3.98 1r66A1 LEU 69 HB2 -0.04 -0.03 0.08 -0.04 1.64 1.61 1r66A1 LEU 69 HB3 -0.04 0.08 0.12 -0.04 1.64 1.76 1r66A1 LEU 69 HG -0.04 0.04 -0.32 -0.04 1.64 1.28 1r66A1 LEU 69 HD13 -0.04 0.01 -0.02 -0.04 0.93 0.84 1r66A1 LEU 69 HD23 -0.05 0.00 -0.08 -0.04 0.89 0.72 1r66A1 LEU 70 H -0.04 0.50 -0.20 -0.55 8.37 8.09 1r66A1 LEU 70 HA -0.04 -0.01 0.31 -0.75 4.35 3.85 1r66A1 LEU 70 HB2 -0.05 0.07 -0.02 -0.04 1.64 1.61 1r66A1 LEU 70 HB3 -0.05 0.04 -0.15 -0.04 1.64 1.44 1r66A1 LEU 70 HG -0.04 -0.01 -0.07 -0.04 1.64 1.47 1r66A1 LEU 70 HD13 -0.07 -0.02 -0.16 -0.04 0.93 0.64 1r66A1 LEU 70 HD23 -0.05 -0.02 -0.11 -0.04 0.89 0.67 1r66A1 ALA 71 H -0.03 0.51 -0.23 -0.55 8.40 8.11 1r66A1 ALA 71 HA -0.03 0.07 0.37 -0.75 4.34 3.99 1r66A1 ALA 71 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 1r66A1 ARG 72 H -0.02 0.26 -0.40 -0.55 8.46 7.74 1r66A1 ARG 72 HA -0.02 0.16 0.79 -0.75 4.34 4.53 1r66A1 ARG 72 HB2 -0.02 -0.04 0.03 -0.04 1.90 1.83 1r66A1 ARG 72 HB3 -0.02 0.02 0.13 -0.04 1.80 1.89 1r66A1 ARG 72 HG2 -0.01 0.04 -0.38 -0.04 1.67 1.28 1r66A1 ARG 72 HG3 -0.01 0.00 -0.01 -0.04 1.67 1.61 1r66A1 ARG 72 HD2 -0.01 -0.03 -0.06 -0.04 3.22 3.07 1r66A1 ARG 72 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1r66A1 GLU 73 H -0.03 0.64 0.14 -0.55 8.60 8.81 1r66A1 GLU 73 HA -0.02 0.07 0.38 -0.75 4.29 3.97 1r66A1 GLU 73 HB2 -0.03 -0.03 -0.03 -0.04 2.09 1.96 1r66A1 GLU 73 HB3 -0.03 -0.04 -0.06 -0.04 1.99 1.82 1r66A1 GLU 73 HG2 -0.03 0.13 0.03 -0.04 2.34 2.43 1r66A1 GLU 73 HG3 -0.04 -0.14 -0.12 -0.04 2.34 2.00 1r66A1 LEU 74 H -0.02 0.56 -0.41 -0.55 8.37 7.95 1r66A1 LEU 74 HA -0.02 0.07 0.57 -0.75 4.35 4.22 1r66A1 LEU 74 HB2 -0.03 0.14 -0.05 -0.04 1.64 1.66 1r66A1 LEU 74 HB3 -0.03 -0.01 0.03 -0.04 1.64 1.60 1r66A1 LEU 74 HG -0.04 -0.06 -0.10 -0.04 1.64 1.40 1r66A1 LEU 74 HD13 -0.06 -0.02 -0.26 -0.04 0.93 0.55 1r66A1 LEU 74 HD23 -0.03 -0.01 -0.13 -0.04 0.89 0.68 1r66A1 ARG 75 H -0.01 0.37 -0.48 -0.55 8.46 7.78 1r66A1 ARG 75 HA -0.01 0.05 0.46 -0.75 4.34 4.09 1r66A1 ARG 75 HB2 -0.01 0.04 0.14 -0.04 1.90 2.03 1r66A1 ARG 75 HB3 -0.01 -0.06 0.04 -0.04 1.80 1.73 1r66A1 ARG 75 HG2 -0.01 -0.03 0.09 -0.04 1.67 1.67 1r66A1 ARG 75 HG3 -0.01 0.18 0.17 -0.04 1.67 1.97 1r66A1 ARG 75 HD2 -0.01 0.00 0.12 -0.04 3.22 3.29 1r66A1 ARG 75 HD3 -0.01 -0.07 0.05 -0.04 3.22 3.14 1r66A1 GLY 76 H -0.00 0.22 0.21 -0.55 8.43 8.31 1r66A1 GLY 76 HA2 0.00 -0.01 0.34 -0.51 4.01 3.83 1r66A1 GLY 76 HA3 0.00 0.04 0.49 -0.51 4.01 4.04 1r66A1 VAL 77 H -0.00 0.48 -0.50 -0.55 8.24 7.66 1r66A1 VAL 77 HA 0.01 0.02 0.51 -0.75 4.13 3.91 1r66A1 VAL 77 HB -0.01 0.10 0.06 -0.04 2.12 2.23 1r66A1 VAL 77 HG13 0.00 -0.05 -0.20 -0.04 0.97 0.69 1r66A1 VAL 77 HG23 -0.00 -0.00 -0.19 -0.04 0.95 0.72 1r66A1 ASP 78 H 0.01 0.44 0.42 -0.55 8.40 8.73 1r66A1 ASP 78 HA 0.01 0.11 0.92 -0.75 4.63 4.92 1r66A1 ASP 78 HB2 0.02 0.04 0.22 -0.04 2.71 2.95 1r66A1 ASP 78 HB3 0.01 -0.04 0.16 -0.04 2.70 2.79 1r66A1 ALA 79 H 0.02 0.35 0.29 -0.55 8.40 8.51 1r66A1 ALA 79 HA 0.00 0.34 0.87 -0.75 4.34 4.80 1r66A1 ALA 79 HB3 0.02 0.01 -0.09 -0.04 1.41 1.31 1r66A1 ILE 80 H -0.01 0.54 0.40 -0.55 8.25 8.63 1r66A1 ILE 80 HA 0.01 0.30 1.08 -0.75 4.18 4.80 1r66A1 ILE 80 HB -0.04 -0.02 0.10 -0.04 1.89 1.89 1r66A1 ILE 80 HG12 -0.02 -0.01 -0.08 -0.04 1.49 1.34 1r66A1 ILE 80 HG13 -0.02 0.01 -0.37 -0.04 1.21 0.79 1r66A1 ILE 80 HG23 -0.04 -0.04 -0.24 -0.04 0.93 0.57 1r66A1 ILE 80 HD13 -0.06 0.00 -0.12 -0.04 0.88 0.65 1r66A1 VAL 81 H -0.00 0.61 0.38 -0.55 8.24 8.68 1r66A1 VAL 81 HA -0.22 0.16 0.97 -0.75 4.13 4.29 1r66A1 VAL 81 HB -0.13 -0.06 0.16 -0.04 2.12 2.04 1r66A1 VAL 81 HG13 -0.93 -0.02 -0.11 -0.04 0.97 -0.13 1r66A1 VAL 81 HG23 -0.12 0.03 -0.16 -0.04 0.95 0.66 1r66A1 HIS 82 H -0.19 0.80 0.27 -0.55 8.41 8.75 1r66A1 HIS 82 HA -0.11 -0.05 1.01 -0.75 4.63 4.72 1r66A1 HIS 82 HB2 -0.07 0.05 -0.03 -0.04 3.26 3.17 1r66A1 HIS 82 HB3 -0.12 0.08 0.31 -0.04 3.20 3.43 1r66A1 HIS 82 HD2 0.33 0.01 0.02 -0.04 6.97 7.29 1r66A1 HIS 82 HE1 0.00 -0.06 -0.07 -0.04 7.75 7.58 1r66A1 PHE 83 H 0.09 0.40 0.22 -0.55 8.34 8.50 1r66A1 PHE 83 HA -0.25 0.22 0.87 -0.75 4.62 4.70 1r66A1 PHE 83 HB2 -0.07 0.20 0.03 -0.04 3.15 3.27 1r66A1 PHE 83 HB3 -0.09 -0.17 0.02 -0.04 3.06 2.78 1r66A1 PHE 83 HD2 -0.13 0.08 -0.08 -0.04 7.28 7.10 1r66A1 PHE 83 HE2 -0.44 0.03 -0.14 -0.04 7.38 6.79 1r66A1 PHE 83 HZ -0.78 0.05 -0.13 -0.04 7.32 6.42 1r66A1 ALA 84 H 0.07 0.01 -0.19 -0.55 8.40 7.74 1r66A1 ALA 84 HA 0.05 -0.07 0.42 -0.75 4.34 3.98 1r66A1 ALA 84 HB3 0.14 -0.02 0.05 -0.04 1.41 1.53 1r66A1 ALA 85 H 0.01 0.14 0.24 -0.55 8.40 8.24 1r66A1 ALA 85 HA 0.00 0.04 0.38 -0.75 4.34 4.01 1r66A1 ALA 85 HB3 0.02 0.09 -0.24 -0.04 1.41 1.24 1r66A1 GLU 86 H -0.10 0.19 0.11 -0.55 8.60 8.26 1r66A1 GLU 86 HA -0.16 0.04 0.69 -0.75 4.29 4.11 1r66A1 GLU 86 HB2 -0.75 0.03 0.16 -0.04 2.09 1.49 1r66A1 GLU 86 HB3 -1.80 -0.02 -0.00 -0.04 1.99 0.13 1r66A1 GLU 86 HG2 -0.21 -0.04 -0.05 -0.04 2.34 2.00 1r66A1 GLU 86 HG3 -0.42 0.07 -0.16 -0.04 2.34 1.79 1r66A1 SER 87 H 0.06 0.09 0.12 -0.55 8.46 8.19 1r66A1 SER 87 HA 0.03 0.34 1.07 -0.75 4.49 5.17 1r66A1 SER 87 HB2 0.07 0.01 0.09 -0.04 3.95 4.08 1r66A1 SER 87 HB3 0.09 0.10 -0.17 -0.04 3.93 3.91 1r66A1 HIS 88 H 0.31 0.09 0.01 -0.55 8.41 8.27 1r66A1 HIS 88 HA -0.11 0.29 1.12 -0.75 4.63 5.18 1r66A1 HIS 88 HB2 0.11 0.06 0.01 -0.04 3.26 3.40 1r66A1 HIS 88 HB3 0.12 -0.05 0.11 -0.04 3.20 3.34 1r66A1 HIS 88 HD2 0.03 0.02 -0.03 -0.04 6.97 6.95 1r66A1 HIS 88 HE1 0.05 0.06 0.05 -0.04 7.75 7.87 1r66A1 VAL 89 H -0.31 0.27 0.18 -0.55 8.24 7.83 1r66A1 VAL 89 HA -0.18 -0.00 0.35 -0.75 4.13 3.54 1r66A1 VAL 89 HB -0.15 0.04 0.15 -0.04 2.12 2.12 1r66A1 VAL 89 HG13 -0.04 0.01 -0.09 -0.04 0.97 0.81 1r66A1 VAL 89 HG23 0.07 0.01 0.07 -0.04 0.95 1.06 1r66A1 ASP 90 H -0.76 0.14 -0.08 -0.55 8.40 7.15 1r66A1 ASP 90 HA -0.15 0.10 0.47 -0.75 4.63 4.30 1r66A1 ASP 90 HB2 -0.12 0.01 0.06 -0.04 2.71 2.63 1r66A1 ASP 90 HB3 -0.01 0.11 0.02 -0.04 2.70 2.78 1r66A1 ARG 91 H -0.03 0.08 -0.28 -0.55 8.46 7.67 1r66A1 ARG 91 HA 0.06 0.14 0.47 -0.75 4.34 4.25 1r66A1 ARG 91 HB2 0.38 0.03 0.11 -0.04 1.90 2.38 1r66A1 ARG 91 HB3 0.31 0.03 -0.02 -0.04 1.80 2.08 1r66A1 ARG 91 HG2 0.02 0.10 0.03 -0.04 1.67 1.78 1r66A1 ARG 91 HG3 0.20 -0.05 0.01 -0.04 1.67 1.79 1r66A1 ARG 91 HD2 0.15 -0.12 0.04 -0.04 3.22 3.25 1r66A1 ARG 91 HD3 -0.02 -0.02 0.02 -0.04 3.22 3.16 1r66A1 SER 92 H -0.29 0.36 -0.22 -0.55 8.46 7.77 1r66A1 SER 92 HA -0.74 0.09 0.21 -0.75 4.49 3.30 1r66A1 SER 92 HB2 -1.15 -0.04 -0.03 -0.04 3.95 2.68 1r66A1 SER 92 HB3 -1.59 0.03 0.00 -0.04 3.93 2.33 1r66A1 ILE 93 H -0.17 0.35 -0.22 -0.55 8.25 7.65 1r66A1 ILE 93 HA -0.10 0.06 0.58 -0.75 4.18 3.97 1r66A1 ILE 93 HB -0.09 0.07 0.17 -0.04 1.89 1.99 1r66A1 ILE 93 HG12 -0.07 0.02 0.05 -0.04 1.49 1.45 1r66A1 ILE 93 HG13 -0.12 -0.03 0.05 -0.04 1.21 1.07 1r66A1 ILE 93 HG23 -0.06 -0.01 -0.03 -0.04 0.93 0.79 1r66A1 ILE 93 HD13 -0.09 -0.03 -0.00 -0.04 0.88 0.72 1r66A1 ALA 94 H -0.05 0.36 -0.17 -0.55 8.40 7.98 1r66A1 ALA 94 HA -0.02 0.08 0.53 -0.75 4.34 4.18 1r66A1 ALA 94 HB3 0.00 -0.00 0.09 -0.04 1.41 1.46 1r66A1 GLY 95 H 0.01 0.55 -0.22 -0.55 8.43 8.22 1r66A1 GLY 95 HA2 0.04 0.11 0.59 -0.51 4.01 4.24 1r66A1 GLY 95 HA3 0.07 -0.02 0.39 -0.51 4.01 3.95 1r66A1 ALA 96 H 0.02 0.26 0.02 -0.55 8.40 8.15 1r66A1 ALA 96 HA 0.02 0.04 0.50 -0.75 4.34 4.14 1r66A1 ALA 96 HB3 -0.00 0.05 0.10 -0.04 1.41 1.52 1r66A1 SER 97 H 0.09 0.18 -0.13 -0.55 8.46 8.05 1r66A1 SER 97 HA 0.09 0.07 0.38 -0.75 4.49 4.28 1r66A1 SER 97 HB2 0.05 0.00 0.11 -0.04 3.95 4.07 1r66A1 SER 97 HB3 0.07 0.00 0.07 -0.04 3.93 4.03 1r66A1 VAL 98 H 0.15 0.24 -0.18 -0.55 8.24 7.90 1r66A1 VAL 98 HA 0.05 0.06 0.40 -0.75 4.13 3.89 1r66A1 VAL 98 HB 0.07 0.07 0.09 -0.04 2.12 2.30 1r66A1 VAL 98 HG13 0.03 0.05 -0.08 -0.04 0.97 0.93 1r66A1 VAL 98 HG23 -0.01 -0.01 0.04 -0.04 0.95 0.93 1r66A1 PHE 99 H 0.46 0.42 -0.41 -0.55 8.34 8.25 1r66A1 PHE 99 HA 0.09 -0.04 0.58 -0.75 4.62 4.49 1r66A1 PHE 99 HB2 0.07 0.21 0.09 -0.04 3.15 3.48 1r66A1 PHE 99 HB3 0.09 0.01 -0.01 -0.04 3.06 3.12 1r66A1 PHE 99 HD2 0.20 0.10 -0.02 -0.04 7.28 7.52 1r66A1 PHE 99 HE2 0.08 0.04 -0.38 -0.04 7.38 7.08 1r66A1 PHE 99 HZ 0.07 -0.05 -0.07 -0.04 7.32 7.23 1r66A1 THR 100 H 0.17 0.37 0.02 -0.55 8.28 8.29 1r66A1 THR 100 HA 0.08 0.04 0.54 -0.75 4.39 4.31 1r66A1 THR 100 HB 0.07 0.10 0.16 -0.04 4.32 4.60 1r66A1 THR 100 HG23 0.04 0.00 -0.06 -0.04 1.22 1.16 1r66A1 GLU 101 H 0.07 0.55 -0.08 -0.55 8.60 8.60 1r66A1 GLU 101 HA 0.03 0.05 0.38 -0.75 4.29 4.01 1r66A1 GLU 101 HB2 0.03 -0.01 0.17 -0.04 2.09 2.24 1r66A1 GLU 101 HB3 0.02 -0.01 -0.07 -0.04 1.99 1.90 1r66A1 GLU 101 HG2 0.04 0.05 0.03 -0.04 2.34 2.42 1r66A1 GLU 101 HG3 0.04 -0.03 -0.07 -0.04 2.34 2.23 1r66A1 THR 102 H 0.01 0.65 -0.00 -0.55 8.28 8.38 1r66A1 THR 102 HA 0.02 0.06 0.62 -0.75 4.39 4.33 1r66A1 THR 102 HB -0.06 0.04 0.17 -0.04 4.32 4.43 1r66A1 THR 102 HG23 0.00 -0.01 -0.21 -0.04 1.22 0.96 1r66A1 ASN 103 H 0.04 0.43 -0.04 -0.55 8.53 8.41 1r66A1 ASN 103 HA 0.07 0.12 0.46 -0.75 4.76 4.66 1r66A1 ASN 103 HB2 0.09 0.12 0.10 -0.04 2.88 3.14 1r66A1 ASN 103 HB3 0.06 0.06 -0.06 -0.04 2.79 2.80 1r66A1 ASN 103 HD21 0.30 0.22 0.15 -0.04 7.03 7.67 1r66A1 ASN 103 HD22 0.22 -0.02 0.02 -0.04 7.74 7.91 1r66A1 VAL 104 H 0.05 0.38 0.05 -0.55 8.24 8.17 1r66A1 VAL 104 HA 0.03 0.18 0.75 -0.75 4.13 4.33 1r66A1 VAL 104 HB 0.03 0.04 0.20 -0.04 2.12 2.35 1r66A1 VAL 104 HG13 0.01 0.01 -0.13 -0.04 0.97 0.82 1r66A1 VAL 104 HG23 0.03 0.00 0.06 -0.04 0.95 1.00 1r66A1 GLN 105 H 0.03 0.51 0.14 -0.55 8.47 8.60 1r66A1 GLN 105 HA 0.01 0.06 0.43 -0.75 4.36 4.10 1r66A1 GLN 105 HB2 0.02 -0.03 0.11 -0.04 2.15 2.20 1r66A1 GLN 105 HB3 0.02 0.25 0.23 -0.04 2.02 2.48 1r66A1 GLN 105 HG2 0.01 -0.02 0.01 -0.04 2.40 2.35 1r66A1 GLN 105 HG3 0.00 -0.02 -0.15 -0.04 2.39 2.19 1r66A1 GLN 105 HE21 0.01 0.05 0.01 -0.04 6.97 6.99 1r66A1 GLN 105 HE22 -0.00 -0.06 0.06 -0.04 7.69 7.64 1r66A1 GLY 106 H 0.02 0.25 -0.38 -0.55 8.43 7.78 1r66A1 GLY 106 HA2 -0.01 -0.02 0.26 -0.51 4.01 3.72 1r66A1 GLY 106 HA3 0.02 0.11 0.24 -0.51 4.01 3.88 1r66A1 THR 107 H 0.05 0.27 -0.48 -0.55 8.28 7.57 1r66A1 THR 107 HA -0.11 -0.01 0.47 -0.75 4.39 3.98 1r66A1 THR 107 HB 0.02 0.12 0.21 -0.04 4.32 4.63 1r66A1 THR 107 HG23 -0.11 -0.01 -0.05 -0.04 1.22 1.01 1r66A1 GLN 108 H -0.04 0.50 -0.20 -0.55 8.47 8.19 1r66A1 GLN 108 HA -0.20 0.02 0.34 -0.75 4.36 3.77 1r66A1 GLN 108 HB2 0.00 0.04 0.11 -0.04 2.15 2.26 1r66A1 GLN 108 HB3 -0.01 0.06 0.16 -0.04 2.02 2.19 1r66A1 GLN 108 HG2 0.12 -0.01 0.04 -0.04 2.40 2.51 1r66A1 GLN 108 HG3 0.09 -0.02 -0.00 -0.04 2.39 2.42 1r66A1 GLN 108 HE21 0.07 -0.00 -0.08 -0.04 6.97 6.92 1r66A1 GLN 108 HE22 0.25 0.01 -0.04 -0.04 7.69 7.87 1r66A1 THR 109 H -0.07 0.61 -0.10 -0.55 8.28 8.18 1r66A1 THR 109 HA -0.07 -0.01 0.37 -0.75 4.39 3.93 1r66A1 THR 109 HB -0.06 0.17 0.16 -0.04 4.32 4.55 1r66A1 THR 109 HG23 -0.05 -0.04 -0.20 -0.04 1.22 0.89 1r66A1 LEU 110 H -0.15 0.60 -0.14 -0.55 8.37 8.14 1r66A1 LEU 110 HA -0.14 -0.01 0.38 -0.75 4.35 3.83 1r66A1 LEU 110 HB2 -0.22 -0.05 0.10 -0.04 1.64 1.44 1r66A1 LEU 110 HB3 -0.31 0.13 0.16 -0.04 1.64 1.58 1r66A1 LEU 110 HG -0.24 0.06 -0.34 -0.04 1.64 1.08 1r66A1 LEU 110 HD13 -0.14 -0.02 -0.04 -0.04 0.93 0.69 1r66A1 LEU 110 HD23 -0.61 -0.03 -0.07 -0.04 0.89 0.14 1r66A1 LEU 111 H -0.31 0.63 -0.15 -0.55 8.37 7.99 1r66A1 LEU 111 HA -0.24 0.04 0.41 -0.75 4.35 3.81 1r66A1 LEU 111 HB2 -0.92 0.06 0.07 -0.04 1.64 0.81 1r66A1 LEU 111 HB3 -0.74 -0.03 -0.04 -0.04 1.64 0.80 1r66A1 LEU 111 HG -0.30 0.26 0.02 -0.04 1.64 1.57 1r66A1 LEU 111 HD13 -0.22 -0.02 -0.15 -0.04 0.93 0.51 1r66A1 LEU 111 HD23 -0.16 -0.02 -0.14 -0.04 0.89 0.53 1r66A1 GLN 112 H -0.33 0.65 -0.10 -0.55 8.47 8.13 1r66A1 GLN 112 HA 0.05 0.03 0.49 -0.75 4.36 4.18 1r66A1 GLN 112 HB2 0.03 0.01 0.11 -0.04 2.15 2.26 1r66A1 GLN 112 HB3 -0.06 0.06 0.14 -0.04 2.02 2.11 1r66A1 GLN 112 HG2 0.00 -0.05 -0.03 -0.04 2.40 2.28 1r66A1 GLN 112 HG3 -0.04 -0.00 -0.17 -0.04 2.39 2.14 1r66A1 GLN 112 HE21 -0.29 0.03 0.01 -0.04 6.97 6.69 1r66A1 GLN 112 HE22 -0.10 -0.02 0.02 -0.04 7.69 7.54 1r66A1 CYS 113 H -0.11 0.62 -0.18 -0.55 8.50 8.27 1r66A1 CYS 113 HA -0.06 0.00 0.39 -0.75 4.58 4.16 1r66A1 CYS 113 HB2 -0.08 0.09 0.04 -0.04 2.97 2.98 1r66A1 CYS 113 HB3 -0.06 -0.01 -0.16 -0.04 2.97 2.70 1r66A1 ALA 114 H -0.11 0.41 -0.37 -0.55 8.40 7.79 1r66A1 ALA 114 HA -0.05 0.03 0.40 -0.75 4.34 3.97 1r66A1 ALA 114 HB3 -0.07 0.03 0.01 -0.04 1.41 1.33 1r66A1 VAL 115 H -0.04 0.50 -0.15 -0.55 8.24 8.00 1r66A1 VAL 115 HA 0.00 0.08 0.44 -0.75 4.13 3.90 1r66A1 VAL 115 HB -0.07 0.09 0.22 -0.04 2.12 2.32 1r66A1 VAL 115 HG13 -0.15 -0.01 -0.09 -0.04 0.97 0.68 1r66A1 VAL 115 HG23 0.09 0.01 0.03 -0.04 0.95 1.04 1r66A1 ASP 116 H -0.05 0.56 -0.11 -0.55 8.40 8.24 1r66A1 ASP 116 HA -0.04 0.02 0.33 -0.75 4.63 4.19 1r66A1 ASP 116 HB2 -0.04 0.08 0.08 -0.04 2.71 2.78 1r66A1 ASP 116 HB3 -0.03 -0.06 0.04 -0.04 2.70 2.60 1r66A1 ALA 117 H -0.03 0.33 -0.50 -0.55 8.40 7.66 1r66A1 ALA 117 HA -0.02 0.08 0.72 -0.75 4.34 4.37 1r66A1 ALA 117 HB3 -0.02 -0.01 0.00 -0.04 1.41 1.34 1r66A1 GLY 118 H -0.01 0.35 -0.38 -0.55 8.43 7.84 1r66A1 GLY 118 HA2 0.00 0.02 0.29 -0.51 4.01 3.82 1r66A1 GLY 118 HA3 -0.00 -0.04 0.35 -0.51 4.01 3.81 1r66A1 VAL 119 H -0.01 0.41 -0.10 -0.55 8.24 7.99 1r66A1 VAL 119 HA -0.00 0.28 0.42 -0.75 4.13 4.07 1r66A1 VAL 119 HB -0.02 -0.11 -0.03 -0.04 2.12 1.93 1r66A1 VAL 119 HG13 -0.01 -0.06 -0.42 -0.04 0.97 0.45 1r66A1 VAL 119 HG23 -0.02 0.02 -0.06 -0.04 0.95 0.84 1r66A1 GLY 120 H 0.01 0.22 0.31 -0.55 8.43 8.42 1r66A1 GLY 120 HA2 0.02 -0.01 0.42 -0.51 4.01 3.93 1r66A1 GLY 120 HA3 0.01 0.04 0.49 -0.51 4.01 4.04 1r66A1 ARG 121 H 0.00 0.37 0.26 -0.55 8.46 8.54 1r66A1 ARG 121 HA 0.01 0.26 0.73 -0.75 4.34 4.59 1r66A1 ARG 121 HB2 0.00 -0.03 0.13 -0.04 1.90 1.97 1r66A1 ARG 121 HB3 0.01 0.06 -0.09 -0.04 1.80 1.74 1r66A1 ARG 121 HG2 0.00 0.01 0.09 -0.04 1.67 1.73 1r66A1 ARG 121 HG3 -0.01 -0.13 -0.28 -0.04 1.67 1.21 1r66A1 ARG 121 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.12 1r66A1 ARG 121 HD3 -0.01 0.04 -0.04 -0.04 3.22 3.17 1r66A1 VAL 122 H -0.00 0.69 0.43 -0.55 8.24 8.81 1r66A1 VAL 122 HA -0.03 0.22 1.03 -0.75 4.13 4.60 1r66A1 VAL 122 HB -0.01 -0.04 0.00 -0.04 2.12 2.04 1r66A1 VAL 122 HG13 -0.02 -0.04 -0.26 -0.04 0.97 0.60 1r66A1 VAL 122 HG23 -0.03 0.01 -0.32 -0.04 0.95 0.57 1r66A1 VAL 123 H -0.07 0.60 0.37 -0.55 8.24 8.59 1r66A1 VAL 123 HA -0.04 0.28 1.01 -0.75 4.13 4.61 1r66A1 VAL 123 HB -0.22 -0.11 0.18 -0.04 2.12 1.92 1r66A1 VAL 123 HG13 -0.18 -0.02 -0.24 -0.04 0.97 0.49 1r66A1 VAL 123 HG23 -0.09 0.04 -0.19 -0.04 0.95 0.66 1r66A1 HIS 124 H 0.06 0.89 0.35 -0.55 8.41 9.16 1r66A1 HIS 124 HA -0.04 0.06 0.87 -0.75 4.63 4.77 1r66A1 HIS 124 HB2 -0.00 0.02 -0.01 -0.04 3.26 3.22 1r66A1 HIS 124 HB3 -0.03 0.04 0.15 -0.04 3.20 3.32 1r66A1 HIS 124 HD2 -0.05 -0.07 -0.12 -0.04 6.97 6.68 1r66A1 HIS 124 HE1 0.04 -0.00 -0.05 -0.04 7.75 7.69 1r66A1 VAL 125 H -0.50 0.47 0.23 -0.55 8.24 7.89 1r66A1 VAL 125 HA -0.26 -0.00 0.71 -0.75 4.13 3.83 1r66A1 VAL 125 HB -0.50 0.14 0.20 -0.04 2.12 1.91 1r66A1 VAL 125 HG13 -0.06 -0.04 -0.14 -0.04 0.97 0.69 1r66A1 VAL 125 HG23 -0.88 -0.01 -0.18 -0.04 0.95 -0.15 1r66A1 SER 126 H -0.14 0.55 0.32 -0.55 8.46 8.65 1r66A1 SER 126 HA -0.18 0.13 0.89 -0.75 4.49 4.58 1r66A1 SER 126 HB2 -0.16 0.05 -0.19 -0.04 3.95 3.61 1r66A1 SER 126 HB3 -0.08 0.16 0.09 -0.04 3.93 4.06 1r66A1 THR 127 H -0.18 0.23 0.21 -0.55 8.28 7.99 1r66A1 THR 127 HA -0.12 0.15 1.12 -0.75 4.39 4.79 1r66A1 THR 127 HB 0.00 0.14 -0.14 -0.04 4.32 4.28 1r66A1 THR 127 HG23 -0.25 -0.02 -0.01 -0.04 1.22 0.90 1r66A1 ASP 128 H -0.17 0.64 0.24 -0.55 8.40 8.56 1r66A1 ASP 128 HA -0.22 0.13 0.36 -0.75 4.63 4.16 1r66A1 ASP 128 HB2 0.18 0.01 -0.05 -0.04 2.71 2.81 1r66A1 ASP 128 HB3 -0.03 0.00 -0.18 -0.04 2.70 2.45 1r66A1 GLU 129 H -0.32 0.06 -0.31 -0.55 8.60 7.49 1r66A1 GLU 129 HA -0.62 0.19 0.43 -0.75 4.29 3.54 1r66A1 GLU 129 HB2 -0.15 0.01 -0.03 -0.04 2.09 1.87 1r66A1 GLU 129 HB3 -0.04 -0.02 0.12 -0.04 1.99 2.01 1r66A1 GLU 129 HG2 -0.76 0.04 0.00 -0.04 2.34 1.58 1r66A1 GLU 129 HG3 -0.13 -0.02 0.05 -0.04 2.34 2.20 1r66A1 VAL 130 H -0.49 0.33 -0.46 -0.55 8.24 7.07 1r66A1 VAL 130 HA -0.31 0.02 0.45 -0.75 4.13 3.53 1r66A1 VAL 130 HB -0.39 0.01 0.07 -0.04 2.12 1.77 1r66A1 VAL 130 HG13 -0.32 0.02 0.00 -0.04 0.97 0.63 1r66A1 VAL 130 HG23 -1.04 0.07 -0.12 -0.04 0.95 -0.18 1r66A1 TYR 131 H -0.76 0.37 -0.43 -0.55 8.29 6.91 1r66A1 TYR 131 HA -0.53 0.24 0.56 -0.75 4.56 4.08 1r66A1 TYR 131 HB2 -2.91 0.04 -0.04 -0.04 3.06 0.12 1r66A1 TYR 131 HB3 -2.49 0.00 0.01 -0.04 2.98 0.47 1r66A1 TYR 131 HD2 -0.64 0.19 -0.19 -0.04 7.15 6.47 1r66A1 TYR 131 HE2 -0.24 0.08 -0.22 -0.04 6.85 6.43 1r66A1 GLY 132 H -0.19 0.23 -0.35 -0.55 8.43 7.58 1r66A1 GLY 132 HA2 0.11 -0.10 0.36 -0.51 4.01 3.88 1r66A1 GLY 132 HA3 0.14 0.22 0.69 -0.51 4.01 4.55 1r66A1 SER 133 H 0.36 0.35 0.27 -0.55 8.46 8.89 1r66A1 SER 133 HA 0.52 0.26 0.85 -0.75 4.49 5.37 1r66A1 SER 133 HB2 0.18 -0.05 -0.03 -0.04 3.95 4.00 1r66A1 SER 133 HB3 0.15 0.06 0.06 -0.04 3.93 4.16 1r66A1 ILE 134 H -0.07 0.55 0.17 -0.55 8.25 8.35 1r66A1 ILE 134 HA -0.03 0.11 0.87 -0.75 4.18 4.39 1r66A1 ILE 134 HB -0.66 0.06 -0.27 -0.04 1.89 0.98 1r66A1 ILE 134 HG12 -0.35 0.01 -0.59 -0.04 1.49 0.52 1r66A1 ILE 134 HG13 -0.18 -0.06 -0.04 -0.04 1.21 0.88 1r66A1 ILE 134 HG23 -1.19 0.02 -0.10 -0.04 0.93 -0.38 1r66A1 ILE 134 HD13 -0.51 -0.00 -0.32 -0.04 0.88 0.01 1r66A1 ASP 135 H -0.05 0.17 0.08 -0.55 8.40 8.06 1r66A1 ASP 135 HA -0.07 0.04 0.33 -0.75 4.63 4.17 1r66A1 ASP 135 HB2 -0.04 -0.00 0.13 -0.04 2.71 2.76 1r66A1 ASP 135 HB3 -0.04 0.03 -0.10 -0.04 2.70 2.55 1r66A1 SER 136 H -0.10 0.17 -0.05 -0.55 8.46 7.93 1r66A1 SER 136 HA -0.09 0.14 0.71 -0.75 4.49 4.50 1r66A1 SER 136 HB2 -0.06 -0.00 -0.04 -0.04 3.95 3.81 1r66A1 SER 136 HB3 -0.05 0.06 -0.07 -0.04 3.93 3.82 1r66A1 GLY 137 H -0.10 0.11 0.07 -0.55 8.43 7.96 1r66A1 GLY 137 HA2 -0.09 0.02 0.29 -0.51 4.01 3.72 1r66A1 GLY 137 HA3 -0.11 0.16 0.62 -0.51 4.01 4.18 1r66A1 SER 138 H -0.11 0.23 0.12 -0.55 8.46 8.16 1r66A1 SER 138 HA -0.31 0.24 0.64 -0.75 4.49 4.30 1r66A1 SER 138 HB2 -0.03 -0.02 -0.14 -0.04 3.95 3.71 1r66A1 SER 138 HB3 -0.02 -0.08 -0.52 -0.04 3.93 3.27 1r66A1 TRP 139 H -0.03 0.56 0.33 -0.55 7.97 8.29 1r66A1 TRP 139 HA -0.13 0.15 0.66 -0.75 4.62 4.54 1r66A1 TRP 139 HB2 -0.26 -0.10 0.17 -0.04 3.23 3.00 1r66A1 TRP 139 HB3 -0.67 0.12 0.01 -0.04 3.23 2.65 1r66A1 TRP 139 HD1 -0.18 -0.01 0.01 -0.04 7.22 7.00 1r66A1 TRP 139 HE1 -0.01 0.10 -0.10 -0.04 10.20 10.15 1r66A1 TRP 139 HE3 -0.01 -0.09 -0.09 -0.04 7.59 7.36 1r66A1 TRP 139 HZ2 0.12 0.05 -0.75 -0.04 7.44 6.81 1r66A1 TRP 139 HZ3 0.01 -0.16 -0.07 -0.04 7.13 6.88 1r66A1 TRP 139 HH2 0.35 0.20 -0.23 -0.04 7.19 7.48 1r66A1 THR 140 H 0.08 0.18 0.24 -0.55 8.28 8.23 1r66A1 THR 140 HA 0.07 0.20 0.94 -0.75 4.39 4.85 1r66A1 THR 140 HB -0.05 -0.05 0.19 -0.04 4.32 4.37 1r66A1 THR 140 HG23 0.02 0.04 -0.05 -0.04 1.22 1.19 1r66A1 GLU 141 H -0.28 0.15 0.17 -0.55 8.60 8.09 1r66A1 GLU 141 HA -0.19 0.09 0.30 -0.75 4.29 3.74 1r66A1 GLU 141 HB2 -0.21 0.00 0.10 -0.04 2.09 1.94 1r66A1 GLU 141 HB3 -0.17 0.10 0.10 -0.04 1.99 1.98 1r66A1 GLU 141 HG2 -0.31 0.46 -0.07 -0.04 2.34 2.37 1r66A1 GLU 141 HG3 -0.63 -0.05 -0.14 -0.04 2.34 1.47 1r66A1 SER 142 H -0.06 -0.10 -0.51 -0.55 8.46 7.24 1r66A1 SER 142 HA -0.01 0.28 0.84 -0.75 4.49 4.84 1r66A1 SER 142 HB2 -0.02 0.00 -0.05 -0.04 3.95 3.85 1r66A1 SER 142 HB3 -0.02 0.06 0.11 -0.04 3.93 4.04 1r66A1 SER 143 H -0.09 0.48 -0.16 -0.55 8.46 8.14 1r66A1 SER 143 HA -0.01 0.04 0.45 -0.75 4.49 4.21 1r66A1 SER 143 HB2 -0.89 0.02 0.06 -0.04 3.95 3.10 1r66A1 SER 143 HB3 -0.19 0.11 0.12 -0.04 3.93 3.94 1r66A1 PRO 144 HA 0.03 0.14 0.56 -0.51 4.44 4.66 1r66A1 PRO 144 HB2 0.02 0.08 -0.07 -0.04 2.28 2.27 1r66A1 PRO 144 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 1r66A1 PRO 144 HG2 0.05 0.04 0.03 -0.04 2.03 2.10 1r66A1 PRO 144 HG3 0.03 0.02 0.07 -0.04 2.03 2.11 1r66A1 PRO 144 HD2 0.04 0.04 0.21 -0.04 3.68 3.93 1r66A1 PRO 144 HD3 0.03 0.11 0.23 -0.04 3.65 3.97 1r66A1 LEU 145 H -0.01 0.12 0.12 -0.55 8.37 8.06 1r66A1 LEU 145 HA -0.12 0.13 0.54 -0.75 4.35 4.16 1r66A1 LEU 145 HB2 -0.06 -0.02 0.17 -0.04 1.64 1.69 1r66A1 LEU 145 HB3 -0.12 -0.02 0.04 -0.04 1.64 1.50 1r66A1 LEU 145 HG -0.04 0.02 0.03 -0.04 1.64 1.61 1r66A1 LEU 145 HD13 -0.07 -0.01 -0.00 -0.04 0.93 0.80 1r66A1 LEU 145 HD23 -0.22 -0.01 -0.13 -0.04 0.89 0.49 1r66A1 GLU 146 H -0.11 0.44 0.13 -0.55 8.60 8.51 1r66A1 GLU 146 HA -0.02 0.14 0.76 -0.75 4.29 4.42 1r66A1 GLU 146 HB2 0.02 0.16 -0.09 -0.04 2.09 2.14 1r66A1 GLU 146 HB3 0.03 -0.08 0.08 -0.04 1.99 1.99 1r66A1 GLU 146 HG2 0.01 0.08 -0.20 -0.04 2.34 2.19 1r66A1 GLU 146 HG3 0.01 -0.02 -0.76 -0.04 2.34 1.53 1r66A1 PRO 147 HA -0.08 0.06 0.46 -0.51 4.44 4.38 1r66A1 PRO 147 HB2 -0.07 -0.06 -0.30 -0.04 2.28 1.81 1r66A1 PRO 147 HB3 -0.13 0.00 -0.25 -0.04 2.02 1.60 1r66A1 PRO 147 HG2 -0.05 0.04 -0.03 -0.04 2.03 1.95 1r66A1 PRO 147 HG3 -0.09 0.01 -0.02 -0.04 2.03 1.90 1r66A1 PRO 147 HD2 -0.05 0.20 -0.13 -0.04 3.68 3.66 1r66A1 PRO 147 HD3 -0.11 0.12 -0.10 -0.04 3.65 3.52 1r66A1 ASN 148 H 0.02 -0.02 0.24 -0.55 8.53 8.22 1r66A1 ASN 148 HA 0.02 0.28 0.87 -0.75 4.76 5.17 1r66A1 ASN 148 HB2 0.09 -0.08 0.10 -0.04 2.88 2.95 1r66A1 ASN 148 HB3 0.06 0.05 0.06 -0.04 2.79 2.92 1r66A1 ASN 148 HD21 0.12 0.01 0.02 -0.04 7.03 7.14 1r66A1 ASN 148 HD22 0.14 -0.06 -0.05 -0.04 7.74 7.73 1r66A1 SER 149 H 0.02 -0.09 0.15 -0.55 8.46 8.00 1r66A1 SER 149 HA -0.01 0.38 0.84 -0.75 4.49 4.95 1r66A1 SER 149 HB2 -0.02 0.06 0.10 -0.04 3.95 4.05 1r66A1 SER 149 HB3 0.05 0.13 0.03 -0.04 3.93 4.09 1r66A1 PRO 150 HA -0.04 0.14 0.35 -0.51 4.44 4.38 1r66A1 PRO 150 HB2 -0.23 -0.02 0.02 -0.04 2.28 2.02 1r66A1 PRO 150 HB3 -0.06 0.05 0.09 -0.04 2.02 2.05 1r66A1 PRO 150 HG2 -0.10 0.25 0.00 -0.04 2.03 2.14 1r66A1 PRO 150 HG3 -0.05 0.10 0.04 -0.04 2.03 2.07 1r66A1 PRO 150 HD2 -0.11 0.04 0.06 -0.04 3.68 3.63 1r66A1 PRO 150 HD3 -0.05 0.26 0.18 -0.04 3.65 3.99 1r66A1 TYR 151 H -0.08 0.13 -0.22 -0.55 8.29 7.57 1r66A1 TYR 151 HA 0.01 0.11 0.32 -0.75 4.56 4.25 1r66A1 TYR 151 HB2 -0.26 0.03 -0.14 -0.04 3.06 2.64 1r66A1 TYR 151 HB3 -0.10 -0.07 0.01 -0.04 2.98 2.77 1r66A1 TYR 151 HD2 0.26 -0.00 -0.08 -0.04 7.15 7.29 1r66A1 TYR 151 HE2 0.07 0.06 0.00 -0.04 6.85 6.94 1r66A1 ALA 152 H -0.01 0.04 -0.25 -0.55 8.40 7.63 1r66A1 ALA 152 HA -0.44 0.01 0.26 -0.75 4.34 3.42 1r66A1 ALA 152 HB3 -0.09 0.04 0.02 -0.04 1.41 1.34 1r66A1 ALA 153 H -0.08 0.54 -0.28 -0.55 8.40 8.03 1r66A1 ALA 153 HA -0.09 0.08 0.40 -0.75 4.34 3.98 1r66A1 ALA 153 HB3 -0.04 0.03 -0.02 -0.04 1.41 1.35 1r66A1 SER 154 H -0.05 0.49 -0.25 -0.55 8.46 8.10 1r66A1 SER 154 HA 0.01 0.04 0.42 -0.75 4.49 4.22 1r66A1 SER 154 HB2 0.11 0.01 -0.08 -0.04 3.95 3.95 1r66A1 SER 154 HB3 0.13 -0.01 -0.04 -0.04 3.93 3.97 1r66A1 LYS 155 H -0.22 0.47 -0.08 -0.55 8.42 8.04 1r66A1 LYS 155 HA -0.07 0.10 0.51 -0.75 4.32 4.11 1r66A1 LYS 155 HB2 -0.38 0.03 0.13 -0.04 1.87 1.60 1r66A1 LYS 155 HB3 -0.22 -0.05 0.06 -0.04 1.79 1.54 1r66A1 LYS 155 HG2 -0.66 0.09 0.03 -0.04 1.46 0.88 1r66A1 LYS 155 HG3 -0.58 -0.10 -0.01 -0.04 1.46 0.72 1r66A1 LYS 155 HD2 -0.05 0.01 -0.00 -0.04 1.69 1.61 1r66A1 LYS 155 HD3 0.05 -0.00 -0.01 -0.04 1.68 1.68 1r66A1 LYS 155 HE2 -0.10 -0.12 0.03 -0.04 2.99 2.76 1r66A1 LYS 155 HE3 -0.12 -0.04 0.09 -0.04 2.99 2.88 1r66A1 ALA 156 H -0.16 0.58 -0.08 -0.55 8.40 8.19 1r66A1 ALA 156 HA -0.13 0.02 0.49 -0.75 4.34 3.97 1r66A1 ALA 156 HB3 -0.13 0.03 0.13 -0.04 1.41 1.39 1r66A1 GLY 157 H -0.05 0.55 -0.17 -0.55 8.43 8.21 1r66A1 GLY 157 HA2 -0.03 0.03 0.42 -0.51 4.01 3.92 1r66A1 GLY 157 HA3 -0.02 0.04 0.30 -0.51 4.01 3.82 1r66A1 SER 158 H -0.01 0.45 -0.32 -0.55 8.46 8.04 1r66A1 SER 158 HA -0.03 0.02 0.59 -0.75 4.49 4.33 1r66A1 SER 158 HB2 0.10 -0.02 0.18 -0.04 3.95 4.17 1r66A1 SER 158 HB3 0.06 0.06 0.02 -0.04 3.93 4.03 1r66A1 ASP 159 H -0.02 0.42 -0.21 -0.55 8.40 8.04 1r66A1 ASP 159 HA -0.18 0.03 0.39 -0.75 4.63 4.11 1r66A1 ASP 159 HB2 -0.06 0.12 0.14 -0.04 2.71 2.87 1r66A1 ASP 159 HB3 -0.03 -0.02 0.02 -0.04 2.70 2.63 1r66A1 LEU 160 H -0.05 0.43 -0.23 -0.55 8.37 7.97 1r66A1 LEU 160 HA -0.03 0.04 0.47 -0.75 4.35 4.08 1r66A1 LEU 160 HB2 -0.02 0.10 0.16 -0.04 1.64 1.84 1r66A1 LEU 160 HB3 -0.02 -0.04 0.04 -0.04 1.64 1.59 1r66A1 LEU 160 HG -0.05 0.24 0.06 -0.04 1.64 1.85 1r66A1 LEU 160 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.82 1r66A1 LEU 160 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 1r66A1 VAL 161 H -0.03 0.45 -0.16 -0.55 8.24 7.95 1r66A1 VAL 161 HA 0.08 0.01 0.42 -0.75 4.13 3.88 1r66A1 VAL 161 HB -0.05 0.17 0.18 -0.04 2.12 2.38 1r66A1 VAL 161 HG13 0.03 -0.02 -0.15 -0.04 0.97 0.78 1r66A1 VAL 161 HG23 0.03 0.03 0.05 -0.04 0.95 1.02 1r66A1 ALA 162 H -0.14 0.46 -0.24 -0.55 8.40 7.93 1r66A1 ALA 162 HA -0.03 -0.00 0.28 -0.75 4.34 3.83 1r66A1 ALA 162 HB3 -0.24 0.03 0.03 -0.04 1.41 1.20 1r66A1 ARG 163 H -0.01 0.45 -0.19 -0.55 8.46 8.15 1r66A1 ARG 163 HA 0.07 0.05 0.43 -0.75 4.34 4.14 1r66A1 ARG 163 HB2 0.00 0.02 0.15 -0.04 1.90 2.03 1r66A1 ARG 163 HB3 0.01 0.13 0.20 -0.04 1.80 2.09 1r66A1 ARG 163 HG2 0.02 -0.04 -0.20 -0.04 1.67 1.41 1r66A1 ARG 163 HG3 0.05 0.03 0.07 -0.04 1.67 1.77 1r66A1 ARG 163 HD2 -0.00 -0.00 0.02 -0.04 3.22 3.19 1r66A1 ARG 163 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 1r66A1 ALA 164 H 0.04 0.59 -0.10 -0.55 8.40 8.38 1r66A1 ALA 164 HA -0.05 -0.01 0.42 -0.75 4.34 3.95 1r66A1 ALA 164 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1r66A1 TYR 165 H 0.27 0.55 -0.19 -0.55 8.29 8.37 1r66A1 TYR 165 HA 0.22 -0.02 0.51 -0.75 4.56 4.51 1r66A1 TYR 165 HB2 0.04 0.10 0.09 -0.04 3.06 3.25 1r66A1 TYR 165 HB3 0.10 -0.01 -0.03 -0.04 2.98 2.99 1r66A1 TYR 165 HD2 0.05 0.14 -0.03 -0.04 7.15 7.26 1r66A1 TYR 165 HE2 -0.09 -0.03 -0.05 -0.04 6.85 6.64 1r66A1 HIS 166 H 0.20 0.48 -0.13 -0.55 8.41 8.42 1r66A1 HIS 166 HA 0.06 0.14 0.59 -0.75 4.63 4.67 1r66A1 HIS 166 HB2 0.04 -0.03 0.21 -0.04 3.26 3.44 1r66A1 HIS 166 HB3 0.01 0.09 0.27 -0.04 3.20 3.53 1r66A1 HIS 166 HD2 0.03 0.18 -0.16 -0.04 6.97 6.97 1r66A1 HIS 166 HE1 -0.01 -0.03 -0.08 -0.04 7.75 7.60 1r66A1 ARG 167 H -0.03 0.58 0.06 -0.55 8.46 8.52 1r66A1 ARG 167 HA -0.32 0.07 0.39 -0.75 4.34 3.72 1r66A1 ARG 167 HB2 -0.10 -0.01 0.12 -0.04 1.90 1.86 1r66A1 ARG 167 HB3 -0.12 -0.05 0.01 -0.04 1.80 1.60 1r66A1 ARG 167 HG2 0.04 0.13 0.09 -0.04 1.67 1.88 1r66A1 ARG 167 HG3 -0.02 -0.08 -0.01 -0.04 1.67 1.52 1r66A1 ARG 167 HD2 -0.06 -0.05 0.02 -0.04 3.22 3.09 1r66A1 ARG 167 HD3 -0.17 0.05 0.00 -0.04 3.22 3.06 1r66A1 THR 168 H -0.25 0.60 -0.03 -0.55 8.28 8.05 1r66A1 THR 168 HA -0.30 0.10 0.76 -0.75 4.39 4.20 1r66A1 THR 168 HB -0.78 0.09 0.16 -0.04 4.32 3.76 1r66A1 THR 168 HG23 -1.02 -0.02 -0.12 -0.04 1.22 0.02 1r66A1 TYR 169 H -0.19 0.29 0.01 -0.55 8.29 7.85 1r66A1 TYR 169 HA -0.07 0.20 0.89 -0.75 4.56 4.82 1r66A1 TYR 169 HB2 -0.02 0.06 0.10 -0.04 3.06 3.16 1r66A1 TYR 169 HB3 -0.02 0.01 0.14 -0.04 2.98 3.06 1r66A1 TYR 169 HD2 -0.34 0.03 0.03 -0.04 7.15 6.84 1r66A1 TYR 169 HE2 -0.58 -0.03 -0.04 -0.04 6.85 6.15 1r66A1 GLY 170 H -0.06 0.26 -0.18 -0.55 8.43 7.90 1r66A1 GLY 170 HA2 -0.07 0.11 0.31 -0.51 4.01 3.85 1r66A1 GLY 170 HA3 0.01 0.05 0.51 -0.51 4.01 4.07 1r66A1 LEU 171 H 0.16 0.27 -0.10 -0.55 8.37 8.16 1r66A1 LEU 171 HA 0.11 0.14 0.34 -0.75 4.35 4.19 1r66A1 LEU 171 HB2 0.19 0.01 -0.07 -0.04 1.64 1.74 1r66A1 LEU 171 HB3 0.22 -0.11 -0.23 -0.04 1.64 1.48 1r66A1 LEU 171 HG 0.08 -0.01 -0.50 -0.04 1.64 1.16 1r66A1 LEU 171 HD13 0.04 0.01 -0.21 -0.04 0.93 0.74 1r66A1 LEU 171 HD23 0.06 -0.03 -0.14 -0.04 0.89 0.74 1r66A1 ASP 172 H 0.08 0.32 0.14 -0.55 8.40 8.39 1r66A1 ASP 172 HA 0.09 0.02 0.62 -0.75 4.63 4.61 1r66A1 ASP 172 HB2 0.06 0.04 0.23 -0.04 2.71 2.99 1r66A1 ASP 172 HB3 0.03 0.33 0.47 -0.04 2.70 3.49 1r66A1 VAL 173 H 0.01 0.36 0.26 -0.55 8.24 8.31 1r66A1 VAL 173 HA 0.00 0.34 1.11 -0.75 4.13 4.82 1r66A1 VAL 173 HB 0.02 -0.01 -0.15 -0.04 2.12 1.94 1r66A1 VAL 173 HG13 0.08 0.03 -0.04 -0.04 0.97 1.00 1r66A1 VAL 173 HG23 0.01 -0.03 -0.18 -0.04 0.95 0.70 1r66A1 ARG 174 H 0.00 0.70 0.40 -0.55 8.46 9.01 1r66A1 ARG 174 HA 0.02 0.22 0.87 -0.75 4.34 4.70 1r66A1 ARG 174 HB2 0.00 -0.05 0.02 -0.04 1.90 1.83 1r66A1 ARG 174 HB3 0.12 -0.01 -0.04 -0.04 1.80 1.83 1r66A1 ARG 174 HG2 0.08 0.04 -0.31 -0.04 1.67 1.45 1r66A1 ARG 174 HG3 0.00 -0.14 -0.57 -0.04 1.67 0.92 1r66A1 ARG 174 HD2 -0.02 -0.02 -0.21 -0.04 3.22 2.93 1r66A1 ARG 174 HD3 -0.03 0.16 -0.22 -0.04 3.22 3.09 1r66A1 ILE 175 H 0.07 0.70 0.31 -0.55 8.25 8.78 1r66A1 ILE 175 HA 0.08 0.24 1.07 -0.75 4.18 4.81 1r66A1 ILE 175 HB 0.03 -0.01 0.08 -0.04 1.89 1.95 1r66A1 ILE 175 HG12 0.14 -0.02 -0.05 -0.04 1.49 1.52 1r66A1 ILE 175 HG13 0.04 -0.03 -0.38 -0.04 1.21 0.80 1r66A1 ILE 175 HG23 0.08 -0.02 -0.17 -0.04 0.93 0.78 1r66A1 ILE 175 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.76 1r66A1 THR 176 H -0.02 0.58 0.35 -0.55 8.28 8.64 1r66A1 THR 176 HA 0.11 0.27 1.14 -0.75 4.39 5.17 1r66A1 THR 176 HB 0.04 -0.00 0.01 -0.04 4.32 4.33 1r66A1 THR 176 HG23 -0.03 0.02 -0.21 -0.04 1.22 0.96 1r66A1 ARG 177 H 0.11 0.64 0.28 -0.55 8.46 8.93 1r66A1 ARG 177 HA -0.06 0.19 0.41 -0.75 4.34 4.13 1r66A1 ARG 177 HB2 0.09 -0.02 -0.16 -0.04 1.90 1.77 1r66A1 ARG 177 HB3 -0.13 -0.10 -0.38 -0.04 1.80 1.15 1r66A1 ARG 177 HG2 -0.12 -0.08 -0.17 -0.04 1.67 1.27 1r66A1 ARG 177 HG3 0.02 0.02 -0.58 -0.04 1.67 1.08 1r66A1 ARG 177 HD2 0.07 0.00 -0.22 -0.04 3.22 3.04 1r66A1 ARG 177 HD3 -0.45 0.03 -0.18 -0.04 3.22 2.58 1r66A1 CYS 178 H -0.12 0.30 0.22 -0.55 8.50 8.36 1r66A1 CYS 178 HA -0.13 0.23 0.91 -0.75 4.58 4.83 1r66A1 CYS 178 HB2 -0.45 0.00 -0.15 -0.04 2.97 2.33 1r66A1 CYS 178 HB3 -0.48 0.03 0.01 -0.04 2.97 2.49 1r66A1 CYS 179 H -0.11 0.23 0.11 -0.55 8.50 8.18 1r66A1 CYS 179 HA -0.08 0.03 0.60 -0.75 4.58 4.37 1r66A1 CYS 179 HB2 -0.13 0.05 0.21 -0.04 2.97 3.06 1r66A1 CYS 179 HB3 -0.03 -0.06 0.03 -0.04 2.97 2.87 1r66A1 ASN 180 H -0.28 0.22 0.26 -0.55 8.53 8.19 1r66A1 ASN 180 HA -0.08 -0.01 0.44 -0.75 4.76 4.36 1r66A1 ASN 180 HB2 -1.50 0.14 0.19 -0.04 2.88 1.66 1r66A1 ASN 180 HB3 -0.71 0.05 0.03 -0.04 2.79 2.13 1r66A1 ASN 180 HD21 -0.08 -0.02 0.05 -0.04 7.03 6.94 1r66A1 ASN 180 HD22 -0.23 0.01 0.05 -0.04 7.74 7.53 1r66A1 ASN 181 H 0.17 0.09 0.26 -0.55 8.53 8.50 1r66A1 ASN 181 HA 0.22 0.37 0.93 -0.75 4.76 5.53 1r66A1 ASN 181 HB2 0.30 -0.06 0.10 -0.04 2.88 3.18 1r66A1 ASN 181 HB3 0.21 -0.00 -0.01 -0.04 2.79 2.95 1r66A1 ASN 181 HD21 -0.35 -0.02 -0.11 -0.04 7.03 6.51 1r66A1 ASN 181 HD22 -0.02 0.03 -0.29 -0.04 7.74 7.42 1r66A1 TYR 182 H 0.02 0.41 0.38 -0.55 8.29 8.54 1r66A1 TYR 182 HA 0.20 0.15 0.63 -0.75 4.56 4.78 1r66A1 TYR 182 HB2 0.03 0.01 0.08 -0.04 3.06 3.13 1r66A1 TYR 182 HB3 0.34 0.02 -0.22 -0.04 2.98 3.08 1r66A1 TYR 182 HD2 0.27 0.02 -0.28 -0.04 7.15 7.12 1r66A1 TYR 182 HE2 0.30 0.04 -0.53 -0.04 6.85 6.62 1r66A1 GLY 183 H 0.12 0.24 0.14 -0.55 8.43 8.39 1r66A1 GLY 183 HA2 -0.12 0.06 0.26 -0.51 4.01 3.71 1r66A1 GLY 183 HA3 -0.35 0.11 0.81 -0.51 4.01 4.07 1r66A1 PRO 184 HA -1.39 0.04 0.46 -0.51 4.44 3.04 1r66A1 PRO 184 HB2 -0.74 0.06 0.00 -0.04 2.28 1.57 1r66A1 PRO 184 HB3 -3.07 0.09 0.07 -0.04 2.02 -0.94 1r66A1 PRO 184 HG2 -0.26 0.08 0.04 -0.04 2.03 1.85 1r66A1 PRO 184 HG3 -0.45 0.10 0.05 -0.04 2.03 1.68 1r66A1 PRO 184 HD2 -0.08 0.08 0.19 -0.04 3.68 3.83 1r66A1 PRO 184 HD3 -0.03 0.07 0.14 -0.04 3.65 3.80 1r66A1 TYR 185 H -2.30 0.16 0.14 -0.55 8.29 5.74 1r66A1 TYR 185 HA -1.58 0.06 0.25 -0.75 4.56 2.53 1r66A1 TYR 185 HB2 -0.16 0.19 0.06 -0.04 3.06 3.11 1r66A1 TYR 185 HB3 -0.12 -0.03 0.13 -0.04 2.98 2.92 1r66A1 TYR 185 HD2 -0.55 0.01 -0.23 -0.04 7.15 6.34 1r66A1 TYR 185 HE2 -0.09 0.02 -0.10 -0.04 6.85 6.64 1r66A1 GLN 186 H -0.29 0.19 -0.19 -0.55 8.47 7.64 1r66A1 GLN 186 HA -0.66 0.01 0.70 -0.75 4.36 3.66 1r66A1 GLN 186 HB2 -1.57 0.03 -0.04 -0.04 2.15 0.53 1r66A1 GLN 186 HB3 -0.27 0.00 0.05 -0.04 2.02 1.76 1r66A1 GLN 186 HG2 -0.17 0.19 -0.13 -0.04 2.40 2.24 1r66A1 GLN 186 HG3 -0.63 -0.11 0.07 -0.04 2.39 1.69 1r66A1 GLN 186 HE21 0.22 0.17 0.08 -0.04 6.97 7.39 1r66A1 GLN 186 HE22 0.06 -0.07 0.02 -0.04 7.69 7.66 1r66A1 HIS 187 H 0.21 0.01 0.17 -0.55 8.41 8.25 1r66A1 HIS 187 HA 0.33 0.23 0.38 -0.75 4.63 4.82 1r66A1 HIS 187 HB2 0.14 0.06 0.17 -0.04 3.26 3.60 1r66A1 HIS 187 HB3 0.08 -0.18 0.11 -0.04 3.20 3.17 1r66A1 HIS 187 HD2 0.03 0.10 0.06 -0.04 6.97 7.12 1r66A1 HIS 187 HE1 0.10 0.10 -0.05 -0.04 7.75 7.85 1r66A1 PRO 188 HA -0.05 0.02 0.16 -0.51 4.44 4.07 1r66A1 PRO 188 HB2 -0.05 0.07 -0.00 -0.04 2.28 2.26 1r66A1 PRO 188 HB3 -0.06 0.05 -0.04 -0.04 2.02 1.93 1r66A1 PRO 188 HG2 -0.16 0.11 -0.17 -0.04 2.03 1.77 1r66A1 PRO 188 HG3 0.09 0.10 0.01 -0.04 2.03 2.18 1r66A1 PRO 188 HD2 -1.25 0.10 0.11 -0.04 3.68 2.60 1r66A1 PRO 188 HD3 -0.06 0.16 0.15 -0.04 3.65 3.86 1r66A1 GLU 189 H 0.45 0.03 -0.59 -0.55 8.60 7.94 1r66A1 GLU 189 HA 0.05 0.26 0.70 -0.75 4.29 4.54 1r66A1 GLU 189 HB2 -0.14 -0.05 0.05 -0.04 2.09 1.92 1r66A1 GLU 189 HB3 0.16 0.10 -0.00 -0.04 1.99 2.21 1r66A1 GLU 189 HG2 0.15 -0.00 -0.08 -0.04 2.34 2.37 1r66A1 GLU 189 HG3 -0.51 -0.05 -0.33 -0.04 2.34 1.41 1r66A1 LYS 190 H 0.02 0.39 -0.06 -0.55 8.42 8.21 1r66A1 LYS 190 HA 0.01 0.03 0.60 -0.75 4.32 4.20 1r66A1 LYS 190 HB2 -0.01 0.11 0.05 -0.04 1.87 1.98 1r66A1 LYS 190 HB3 0.09 -0.07 0.10 -0.04 1.79 1.86 1r66A1 LYS 190 HG2 0.02 0.04 0.05 -0.04 1.46 1.53 1r66A1 LYS 190 HG3 0.07 -0.00 0.05 -0.04 1.46 1.54 1r66A1 LYS 190 HD2 -0.05 0.03 -0.05 -0.04 1.69 1.58 1r66A1 LYS 190 HD3 -0.00 -0.05 -0.06 -0.04 1.68 1.53 1r66A1 LYS 190 HE2 0.16 0.03 0.05 -0.04 2.99 3.19 1r66A1 LYS 190 HE3 0.19 -0.02 0.08 -0.04 2.99 3.21 1r66A1 LEU 191 H 0.05 0.07 0.14 -0.55 8.37 8.08 1r66A1 LEU 191 HA -0.33 0.14 0.25 -0.75 4.35 3.66 1r66A1 LEU 191 HB2 -0.08 0.00 0.13 -0.04 1.64 1.65 1r66A1 LEU 191 HB3 0.08 -0.09 0.11 -0.04 1.64 1.70 1r66A1 LEU 191 HG -0.57 0.04 -0.45 -0.04 1.64 0.61 1r66A1 LEU 191 HD13 -1.07 0.02 -0.01 -0.04 0.93 -0.17 1r66A1 LEU 191 HD23 -0.05 -0.00 -0.05 -0.04 0.89 0.74 1r66A1 ILE 192 H -0.11 0.05 -0.11 -0.55 8.25 7.53 1r66A1 ILE 192 HA -0.29 0.09 0.46 -0.75 4.18 3.69 1r66A1 ILE 192 HB -0.18 -0.01 0.09 -0.04 1.89 1.76 1r66A1 ILE 192 HG12 -0.51 0.06 -0.05 -0.04 1.49 0.95 1r66A1 ILE 192 HG13 -0.60 -0.09 -0.02 -0.04 1.21 0.46 1r66A1 ILE 192 HG23 -0.25 0.01 -0.15 -0.04 0.93 0.50 1r66A1 ILE 192 HD13 -0.83 0.01 -0.08 -0.04 0.88 -0.07 1r66A1 PRO 193 HA -0.77 0.04 0.34 -0.51 4.44 3.54 1r66A1 PRO 193 HB2 -0.23 0.04 -0.22 -0.04 2.28 1.83 1r66A1 PRO 193 HB3 -0.59 0.04 -0.04 -0.04 2.02 1.39 1r66A1 PRO 193 HG2 -0.09 0.10 -0.08 -0.04 2.03 1.92 1r66A1 PRO 193 HG3 -0.11 -0.02 -0.21 -0.04 2.03 1.65 1r66A1 PRO 193 HD2 -0.11 -0.12 -0.25 -0.04 3.68 3.16 1r66A1 PRO 193 HD3 -0.17 0.03 0.02 -0.04 3.65 3.50 1r66A1 LEU 194 H -0.15 0.59 -0.40 -0.55 8.37 7.85 1r66A1 LEU 194 HA -0.10 0.13 0.39 -0.75 4.35 4.02 1r66A1 LEU 194 HB2 -0.01 0.07 -0.21 -0.04 1.64 1.44 1r66A1 LEU 194 HB3 -0.03 -0.03 -0.08 -0.04 1.64 1.46 1r66A1 LEU 194 HG 0.21 -0.02 -0.39 -0.04 1.64 1.39 1r66A1 LEU 194 HD13 0.03 -0.01 0.05 -0.04 0.93 0.97 1r66A1 LEU 194 HD23 0.14 -0.03 -0.07 -0.04 0.89 0.89 1r66A1 PHE 195 H 0.01 0.59 -0.08 -0.55 8.34 8.30 1r66A1 PHE 195 HA -0.16 0.09 0.48 -0.75 4.62 4.28 1r66A1 PHE 195 HB2 -0.19 0.07 0.14 -0.04 3.15 3.14 1r66A1 PHE 195 HB3 -0.19 -0.03 -0.08 -0.04 3.06 2.72 1r66A1 PHE 195 HD2 -0.15 -0.03 -0.17 -0.04 7.28 6.90 1r66A1 PHE 195 HE2 -0.10 0.01 -0.10 -0.04 7.38 7.15 1r66A1 PHE 195 HZ -0.11 0.04 -0.47 -0.04 7.32 6.74 1r66A1 VAL 196 H -0.17 0.67 -0.00 -0.55 8.24 8.19 1r66A1 VAL 196 HA -0.15 0.04 0.40 -0.75 4.13 3.67 1r66A1 VAL 196 HB -0.46 -0.02 0.08 -0.04 2.12 1.68 1r66A1 VAL 196 HG13 -0.16 0.00 -0.17 -0.04 0.97 0.60 1r66A1 VAL 196 HG23 -0.18 0.01 -0.02 -0.04 0.95 0.72 1r66A1 THR 197 H -0.44 0.60 -0.16 -0.55 8.28 7.73 1r66A1 THR 197 HA -0.65 0.02 0.46 -0.75 4.39 3.46 1r66A1 THR 197 HB -1.71 -0.03 0.02 -0.04 4.32 2.56 1r66A1 THR 197 HG23 -1.30 -0.02 0.01 -0.04 1.22 -0.13 1r66A1 ASN 198 H -0.17 0.55 -0.25 -0.55 8.53 8.11 1r66A1 ASN 198 HA -0.06 0.01 0.39 -0.75 4.76 4.35 1r66A1 ASN 198 HB2 -0.14 0.06 0.11 -0.04 2.88 2.86 1r66A1 ASN 198 HB3 -0.12 -0.00 -0.20 -0.04 2.79 2.43 1r66A1 ASN 198 HD21 0.00 -0.14 0.03 -0.04 7.03 6.88 1r66A1 ASN 198 HD22 -0.12 0.24 0.14 -0.04 7.74 7.95 1r66A1 LEU 199 H -0.14 0.53 -0.23 -0.55 8.37 7.98 1r66A1 LEU 199 HA -0.10 0.09 0.39 -0.75 4.35 3.98 1r66A1 LEU 199 HB2 -0.11 0.13 0.14 -0.04 1.64 1.76 1r66A1 LEU 199 HB3 -0.09 -0.02 -0.02 -0.04 1.64 1.46 1r66A1 LEU 199 HG -0.19 0.09 -0.02 -0.04 1.64 1.47 1r66A1 LEU 199 HD13 -0.16 -0.04 -0.15 -0.04 0.93 0.54 1r66A1 LEU 199 HD23 -0.16 0.01 -0.04 -0.04 0.89 0.65 1r66A1 LEU 200 H -0.09 0.52 -0.10 -0.55 8.37 8.15 1r66A1 LEU 200 HA 0.03 0.04 0.42 -0.75 4.35 4.09 1r66A1 LEU 200 HB2 0.07 0.04 0.07 -0.04 1.64 1.78 1r66A1 LEU 200 HB3 0.24 -0.04 0.08 -0.04 1.64 1.87 1r66A1 LEU 200 HG -0.04 0.13 0.02 -0.04 1.64 1.71 1r66A1 LEU 200 HD13 0.12 -0.03 -0.18 -0.04 0.93 0.80 1r66A1 LEU 200 HD23 0.05 -0.01 0.01 -0.04 0.89 0.91 1r66A1 ASP 201 H 0.02 0.34 -0.68 -0.55 8.40 7.52 1r66A1 ASP 201 HA 0.12 0.17 0.92 -0.75 4.63 5.08 1r66A1 ASP 201 HB2 0.09 0.06 0.12 -0.04 2.71 2.94 1r66A1 ASP 201 HB3 0.08 -0.07 0.17 -0.04 2.70 2.84 1r66A1 GLY 202 H 0.00 0.46 -0.47 -0.55 8.43 7.87 1r66A1 GLY 202 HA2 -0.02 0.06 0.34 -0.51 4.01 3.88 1r66A1 GLY 202 HA3 -0.00 -0.05 0.44 -0.51 4.01 3.89 1r66A1 GLY 203 H -0.04 0.76 -0.02 -0.55 8.43 8.58 1r66A1 GLY 203 HA2 -0.03 0.13 0.76 -0.51 4.01 4.36 1r66A1 GLY 203 HA3 -0.04 -0.05 0.27 -0.51 4.01 3.69 1r66A1 THR 204 H -0.06 0.05 0.13 -0.55 8.28 7.85 1r66A1 THR 204 HA -0.14 0.34 0.89 -0.75 4.39 4.73 1r66A1 THR 204 HB -0.08 -0.02 0.01 -0.04 4.32 4.19 1r66A1 THR 204 HG23 -0.04 -0.00 -0.07 -0.04 1.22 1.06 1r66A1 LEU 205 H -0.24 0.53 0.39 -0.55 8.37 8.49 1r66A1 LEU 205 HA -0.53 0.27 0.97 -0.75 4.35 4.31 1r66A1 LEU 205 HB2 -0.66 -0.12 0.09 -0.04 1.64 0.91 1r66A1 LEU 205 HB3 -2.17 -0.03 -0.08 -0.04 1.64 -0.69 1r66A1 LEU 205 HG -0.41 0.13 -0.23 -0.04 1.64 1.10 1r66A1 LEU 205 HD13 -0.55 -0.03 -0.14 -0.04 0.93 0.17 1r66A1 LEU 205 HD23 -0.44 0.04 -0.38 -0.04 0.89 0.07 1r66A1 PRO 206 HA 0.05 0.16 0.42 -0.51 4.44 4.56 1r66A1 PRO 206 HB2 0.19 -0.06 0.08 -0.04 2.28 2.45 1r66A1 PRO 206 HB3 0.10 0.04 0.01 -0.04 2.02 2.13 1r66A1 PRO 206 HG2 0.22 -0.04 0.10 -0.04 2.03 2.26 1r66A1 PRO 206 HG3 0.10 0.07 0.05 -0.04 2.03 2.21 1r66A1 PRO 206 HD2 -0.07 0.07 0.13 -0.04 3.68 3.77 1r66A1 PRO 206 HD3 -0.09 0.35 0.16 -0.04 3.65 4.03 1r66A1 LEU 207 H 0.09 0.81 0.41 -0.55 8.37 9.14 1r66A1 LEU 207 HA 0.21 -0.00 0.72 -0.75 4.35 4.53 1r66A1 LEU 207 HB2 0.20 0.00 -0.03 -0.04 1.64 1.77 1r66A1 LEU 207 HB3 0.17 0.12 0.12 -0.04 1.64 2.01 1r66A1 LEU 207 HG 0.19 0.06 -0.37 -0.04 1.64 1.48 1r66A1 LEU 207 HD13 0.21 -0.05 -0.08 -0.04 0.93 0.97 1r66A1 LEU 207 HD23 0.29 -0.00 -0.14 -0.04 0.89 0.99 1r66A1 TYR 208 H -0.01 0.09 0.15 -0.55 8.29 7.96 1r66A1 TYR 208 HA 0.09 0.18 0.25 -0.75 4.56 4.33 1r66A1 TYR 208 HB2 0.17 -0.09 0.12 -0.04 3.06 3.22 1r66A1 TYR 208 HB3 0.11 -0.14 0.02 -0.04 2.98 2.93 1r66A1 TYR 208 HD2 -0.13 -0.01 -0.08 -0.04 7.15 6.89 1r66A1 TYR 208 HE2 -0.05 -0.02 0.00 -0.04 6.85 6.75 1r66A1 GLY 209 H 0.18 0.60 0.12 -0.55 8.43 8.78 1r66A1 GLY 209 HA2 0.10 0.07 0.38 -0.51 4.01 4.05 1r66A1 GLY 209 HA3 0.13 -0.14 0.46 -0.51 4.01 3.94 1r66A1 ASP 210 H 0.08 0.01 0.25 -0.55 8.40 8.19 1r66A1 ASP 210 HA 0.06 0.24 0.65 -0.75 4.63 4.83 1r66A1 ASP 210 HB2 0.02 0.04 0.08 -0.04 2.71 2.82 1r66A1 ASP 210 HB3 0.03 0.07 0.09 -0.04 2.70 2.84 1r66A1 GLY 211 H 0.13 0.35 0.05 -0.55 8.43 8.41 1r66A1 GLY 211 HA2 0.13 0.02 0.31 -0.51 4.01 3.96 1r66A1 GLY 211 HA3 0.14 0.13 0.40 -0.51 4.01 4.17 1r66A1 ALA 212 H 0.03 0.02 -0.18 -0.55 8.40 7.73 1r66A1 ALA 212 HA 0.02 0.14 0.68 -0.75 4.34 4.42 1r66A1 ALA 212 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 1r66A1 ASN 213 H -0.03 -0.08 -0.13 -0.55 8.53 7.75 1r66A1 ASN 213 HA -0.13 0.28 0.60 -0.75 4.76 4.76 1r66A1 ASN 213 HB2 -0.06 -0.13 0.01 -0.04 2.88 2.66 1r66A1 ASN 213 HB3 -0.27 0.23 0.09 -0.04 2.79 2.80 1r66A1 ASN 213 HD21 -0.70 -0.06 -0.18 -0.04 7.03 6.05 1r66A1 ASN 213 HD22 -0.68 0.43 -0.24 -0.04 7.74 7.21 1r66A1 VAL 214 H -0.14 0.68 0.44 -0.55 8.24 8.67 1r66A1 VAL 214 HA -0.00 0.26 1.08 -0.75 4.13 4.71 1r66A1 VAL 214 HB -0.10 -0.05 0.24 -0.04 2.12 2.18 1r66A1 VAL 214 HG13 -0.04 -0.01 -0.19 -0.04 0.97 0.68 1r66A1 VAL 214 HG23 -0.04 0.03 -0.09 -0.04 0.95 0.81 1r66A1 ARG 215 H 0.05 0.63 0.39 -0.55 8.46 8.97 1r66A1 ARG 215 HA -0.14 0.10 0.96 -0.75 4.34 4.50 1r66A1 ARG 215 HB2 -0.18 0.02 -0.01 -0.04 1.90 1.69 1r66A1 ARG 215 HB3 -0.62 -0.04 0.10 -0.04 1.80 1.20 1r66A1 ARG 215 HG2 -0.04 0.00 -0.44 -0.04 1.67 1.16 1r66A1 ARG 215 HG3 -0.03 -0.05 -0.07 -0.04 1.67 1.48 1r66A1 ARG 215 HD2 -0.02 -0.09 0.06 -0.04 3.22 3.13 1r66A1 ARG 215 HD3 -0.36 0.20 0.08 -0.04 3.22 3.11 1r66A1 GLU 216 H -0.23 0.07 0.22 -0.55 8.60 8.12 1r66A1 GLU 216 HA -0.06 0.37 0.80 -0.75 4.29 4.64 1r66A1 GLU 216 HB2 -0.06 -0.12 0.08 -0.04 2.09 1.95 1r66A1 GLU 216 HB3 -0.02 -0.10 -0.06 -0.04 1.99 1.77 1r66A1 GLU 216 HG2 -0.02 0.07 -0.22 -0.04 2.34 2.13 1r66A1 GLU 216 HG3 -0.04 0.23 -0.08 -0.04 2.34 2.40 1r66A1 TRP 217 H 0.18 0.35 0.28 -0.55 7.97 8.23 1r66A1 TRP 217 HA 0.18 0.38 1.01 -0.75 4.62 5.43 1r66A1 TRP 217 HB2 -0.07 -0.02 0.11 -0.04 3.23 3.22 1r66A1 TRP 217 HB3 0.35 -0.00 -0.16 -0.04 3.23 3.37 1r66A1 TRP 217 HD1 -0.17 0.17 -0.04 -0.04 7.22 7.14 1r66A1 TRP 217 HE1 -0.05 0.07 -0.12 -0.04 10.20 10.05 1r66A1 TRP 217 HE3 0.31 0.04 -0.33 -0.04 7.59 7.57 1r66A1 TRP 217 HZ2 -0.02 0.01 -0.08 -0.04 7.44 7.31 1r66A1 TRP 217 HZ3 0.13 0.11 -0.12 -0.04 7.13 7.21 1r66A1 TRP 217 HH2 0.00 -0.10 -0.02 -0.04 7.19 7.04 1r66A1 VAL 218 H 0.38 0.81 0.30 -0.55 8.24 9.18 1r66A1 VAL 218 HA 0.36 0.14 0.85 -0.75 4.13 4.73 1r66A1 VAL 218 HB 0.15 -0.13 -0.26 -0.04 2.12 1.84 1r66A1 VAL 218 HG13 0.04 0.04 -0.22 -0.04 0.97 0.79 1r66A1 VAL 218 HG23 0.17 0.07 -0.08 -0.04 0.95 1.07 1r66A1 HIS 219 H 0.23 0.19 0.14 -0.55 8.41 8.42 1r66A1 HIS 219 HA -0.91 0.21 0.70 -0.75 4.63 3.88 1r66A1 HIS 219 HB2 -0.13 0.07 0.09 -0.04 3.26 3.25 1r66A1 HIS 219 HB3 -0.07 -0.11 0.16 -0.04 3.20 3.14 1r66A1 HIS 219 HD2 -0.09 -0.02 -0.06 -0.04 6.97 6.76 1r66A1 HIS 219 HE1 -0.08 0.12 0.04 -0.04 7.75 7.79 1r66A1 THR 220 H -0.61 0.68 0.36 -0.55 8.28 8.16 1r66A1 THR 220 HA -0.08 -0.01 0.35 -0.75 4.39 3.89 1r66A1 THR 220 HB -0.40 0.02 0.05 -0.04 4.32 3.96 1r66A1 THR 220 HG23 -0.80 0.04 -0.07 -0.04 1.22 0.36 1r66A1 ASP 221 H 0.39 0.06 -0.38 -0.55 8.40 7.93 1r66A1 ASP 221 HA -0.03 0.14 0.30 -0.75 4.63 4.28 1r66A1 ASP 221 HB2 0.17 0.01 0.06 -0.04 2.71 2.92 1r66A1 ASP 221 HB3 0.08 -0.06 -0.02 -0.04 2.70 2.65 1r66A1 ASP 222 H 0.16 0.22 -0.16 -0.55 8.40 8.07 1r66A1 ASP 222 HA 0.24 0.13 0.53 -0.75 4.63 4.77 1r66A1 ASP 222 HB2 0.20 0.06 0.18 -0.04 2.71 3.12 1r66A1 ASP 222 HB3 0.34 0.09 0.01 -0.04 2.70 3.10 1r66A1 HIS 223 H 0.19 0.31 -0.17 -0.55 8.41 8.20 1r66A1 HIS 223 HA -0.02 0.04 0.32 -0.75 4.63 4.22 1r66A1 HIS 223 HB2 0.00 -0.03 -0.03 -0.04 3.26 3.16 1r66A1 HIS 223 HB3 -0.04 0.10 0.11 -0.04 3.20 3.32 1r66A1 HIS 223 HD2 -0.07 -0.03 -0.01 -0.04 6.97 6.82 1r66A1 HIS 223 HE1 0.01 0.01 -0.09 -0.04 7.75 7.64 1r66A1 CYS 224 H 0.07 0.66 -0.15 -0.55 8.50 8.54 1r66A1 CYS 224 HA 0.01 -0.01 0.30 -0.75 4.58 4.13 1r66A1 CYS 224 HB2 0.29 0.09 0.01 -0.04 2.97 3.32 1r66A1 CYS 224 HB3 0.50 0.02 -0.08 -0.04 2.97 3.37 1r66A1 ARG 225 H 0.20 0.42 -0.28 -0.55 8.46 8.24 1r66A1 ARG 225 HA 0.01 0.06 0.44 -0.75 4.34 4.09 1r66A1 ARG 225 HB2 0.26 0.09 0.13 -0.04 1.90 2.34 1r66A1 ARG 225 HB3 0.27 0.01 0.13 -0.04 1.80 2.18 1r66A1 ARG 225 HG2 0.20 -0.00 -0.08 -0.04 1.67 1.74 1r66A1 ARG 225 HG3 0.23 0.04 0.03 -0.04 1.67 1.93 1r66A1 ARG 225 HD2 0.13 0.05 -0.00 -0.04 3.22 3.35 1r66A1 ARG 225 HD3 0.17 0.01 -0.00 -0.04 3.22 3.36 1r66A1 GLY 226 H 0.04 0.50 -0.20 -0.55 8.43 8.22 1r66A1 GLY 226 HA2 -0.14 0.03 0.31 -0.51 4.01 3.70 1r66A1 GLY 226 HA3 -0.43 -0.02 0.24 -0.51 4.01 3.29 1r66A1 ILE 227 H -0.08 0.46 -0.22 -0.55 8.25 7.87 1r66A1 ILE 227 HA -0.15 -0.03 0.32 -0.75 4.18 3.57 1r66A1 ILE 227 HB -0.12 0.13 0.09 -0.04 1.89 1.95 1r66A1 ILE 227 HG12 -0.21 -0.05 -0.09 -0.04 1.49 1.09 1r66A1 ILE 227 HG13 -0.13 0.06 -0.05 -0.04 1.21 1.05 1r66A1 ILE 227 HG23 -0.43 -0.01 -0.18 -0.04 0.93 0.27 1r66A1 ILE 227 HD13 -0.50 -0.04 -0.18 -0.04 0.88 0.12 1r66A1 ALA 228 H -0.13 0.54 -0.18 -0.55 8.40 8.09 1r66A1 ALA 228 HA -0.03 0.03 0.40 -0.75 4.34 3.99 1r66A1 ALA 228 HB3 -0.68 0.02 0.04 -0.04 1.41 0.75 1r66A1 LEU 229 H -0.09 0.46 -0.27 -0.55 8.37 7.92 1r66A1 LEU 229 HA -0.04 0.07 0.38 -0.75 4.35 4.00 1r66A1 LEU 229 HB2 -0.06 0.05 0.10 -0.04 1.64 1.68 1r66A1 LEU 229 HB3 -0.04 0.00 -0.07 -0.04 1.64 1.49 1r66A1 LEU 229 HG 0.04 0.10 -0.03 -0.04 1.64 1.72 1r66A1 LEU 229 HD13 0.18 -0.02 -0.18 -0.04 0.93 0.87 1r66A1 LEU 229 HD23 0.03 0.02 -0.03 -0.04 0.89 0.87 1r66A1 VAL 230 H -0.17 0.50 -0.16 -0.55 8.24 7.86 1r66A1 VAL 230 HA -0.35 0.02 0.40 -0.75 4.13 3.44 1r66A1 VAL 230 HB -0.19 0.09 0.06 -0.04 2.12 2.04 1r66A1 VAL 230 HG13 -0.21 -0.01 -0.23 -0.04 0.97 0.47 1r66A1 VAL 230 HG23 -0.50 -0.00 -0.08 -0.04 0.95 0.33 1r66A1 LEU 231 H -0.10 0.49 -0.26 -0.55 8.37 7.95 1r66A1 LEU 231 HA -0.06 -0.01 0.31 -0.75 4.35 3.83 1r66A1 LEU 231 HB2 -0.05 -0.08 0.00 -0.04 1.64 1.48 1r66A1 LEU 231 HB3 -0.01 0.11 0.09 -0.04 1.64 1.79 1r66A1 LEU 231 HG 0.02 0.10 -0.31 -0.04 1.64 1.41 1r66A1 LEU 231 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 1r66A1 LEU 231 HD23 0.13 -0.03 -0.14 -0.04 0.89 0.81 1r66A1 ALA 232 H -0.05 0.48 -0.22 -0.55 8.40 8.06 1r66A1 ALA 232 HA -0.01 0.11 0.48 -0.75 4.34 4.17 1r66A1 ALA 232 HB3 -0.01 -0.02 -0.01 -0.04 1.41 1.33 1r66A1 GLY 233 H -0.07 0.42 -0.16 -0.55 8.43 8.07 1r66A1 GLY 233 HA2 -0.02 0.22 0.93 -0.51 4.01 4.63 1r66A1 GLY 233 HA3 -0.03 -0.08 0.27 -0.51 4.01 3.66 1r66A1 GLY 234 H -0.11 0.51 -0.01 -0.55 8.43 8.28 1r66A1 GLY 234 HA2 -0.11 0.00 0.45 -0.51 4.01 3.85 1r66A1 GLY 234 HA3 -0.20 -0.04 0.32 -0.51 4.01 3.58 1r66A1 ARG 235 H 0.27 0.09 0.13 -0.55 8.46 8.40 1r66A1 ARG 235 HA 0.04 0.24 0.93 -0.75 4.34 4.80 1r66A1 ARG 235 HB2 0.10 -0.10 0.04 -0.04 1.90 1.89 1r66A1 ARG 235 HB3 0.03 0.07 -0.04 -0.04 1.80 1.82 1r66A1 ARG 235 HG2 0.04 0.05 -0.04 -0.04 1.67 1.68 1r66A1 ARG 235 HG3 0.07 0.07 -0.32 -0.04 1.67 1.45 1r66A1 ARG 235 HD2 0.05 0.04 -0.03 -0.04 3.22 3.23 1r66A1 ARG 235 HD3 0.07 -0.08 -0.03 -0.04 3.22 3.14 1r66A1 ALA 236 H 0.00 0.18 0.12 -0.55 8.40 8.15 1r66A1 ALA 236 HA -0.09 0.03 0.23 -0.75 4.34 3.75 1r66A1 ALA 236 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 1r66A1 GLY 237 H -0.28 0.68 0.34 -0.55 8.43 8.62 1r66A1 GLY 237 HA2 -0.38 0.01 0.47 -0.51 4.01 3.60 1r66A1 GLY 237 HA3 -0.64 0.06 0.57 -0.51 4.01 3.48 1r66A1 GLU 238 H -0.07 0.51 -0.19 -0.55 8.60 8.30 1r66A1 GLU 238 HA -0.15 0.10 0.57 -0.75 4.29 4.05 1r66A1 GLU 238 HB2 0.02 0.03 0.05 -0.04 2.09 2.15 1r66A1 GLU 238 HB3 -0.68 -0.03 -0.06 -0.04 1.99 1.18 1r66A1 GLU 238 HG2 -0.04 0.15 -0.14 -0.04 2.34 2.27 1r66A1 GLU 238 HG3 -0.05 -0.07 -0.01 -0.04 2.34 2.18 1r66A1 ILE 239 H -0.27 0.16 0.24 -0.55 8.25 7.83 1r66A1 ILE 239 HA -0.04 0.27 0.92 -0.75 4.18 4.58 1r66A1 ILE 239 HB -0.12 -0.03 0.12 -0.04 1.89 1.82 1r66A1 ILE 239 HG12 -0.01 -0.02 -0.07 -0.04 1.49 1.35 1r66A1 ILE 239 HG13 -0.07 0.06 -0.13 -0.04 1.21 1.03 1r66A1 ILE 239 HG23 0.05 -0.03 -0.24 -0.04 0.93 0.66 1r66A1 ILE 239 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.83 1r66A1 TYR 240 H 0.15 0.67 0.33 -0.55 8.29 8.88 1r66A1 TYR 240 HA -0.03 0.12 1.05 -0.75 4.56 4.95 1r66A1 TYR 240 HB2 -0.02 0.00 0.03 -0.04 3.06 3.04 1r66A1 TYR 240 HB3 -0.01 -0.02 -0.08 -0.04 2.98 2.83 1r66A1 TYR 240 HD2 -0.02 -0.00 -0.16 -0.04 7.15 6.93 1r66A1 TYR 240 HE2 -0.02 0.08 -0.10 -0.04 6.85 6.77 1r66A1 HIS 241 H 0.09 0.08 0.14 -0.55 8.41 8.17 1r66A1 HIS 241 HA 0.06 0.22 0.76 -0.75 4.63 4.91 1r66A1 HIS 241 HB2 0.08 -0.06 0.18 -0.04 3.26 3.42 1r66A1 HIS 241 HB3 0.08 -0.05 -0.23 -0.04 3.20 2.96 1r66A1 HIS 241 HD2 0.10 0.01 -0.36 -0.04 6.97 6.67 1r66A1 HIS 241 HE1 -0.05 0.03 -0.73 -0.04 7.75 6.95 1r66A1 ILE 242 H 0.04 0.78 0.29 -0.55 8.25 8.80 1r66A1 ILE 242 HA -0.11 0.14 0.81 -0.75 4.18 4.26 1r66A1 ILE 242 HB -0.08 -0.06 0.10 -0.04 1.89 1.81 1r66A1 ILE 242 HG12 -0.29 0.03 -0.14 -0.04 1.49 1.05 1r66A1 ILE 242 HG13 -0.03 -0.01 -0.46 -0.04 1.21 0.66 1r66A1 ILE 242 HG23 -0.31 0.02 -0.07 -0.04 0.93 0.53 1r66A1 ILE 242 HD13 0.03 0.03 -0.19 -0.04 0.88 0.70 1r66A1 GLY 243 H 0.18 0.22 -0.06 -0.55 8.43 8.23 1r66A1 GLY 243 HA2 0.09 0.04 0.56 -0.51 4.01 4.19 1r66A1 GLY 243 HA3 0.16 0.03 0.25 -0.51 4.01 3.93 1r66A1 GLY 244 H 0.12 0.23 -0.10 -0.55 8.43 8.13 1r66A1 GLY 244 HA2 0.14 0.07 0.35 -0.51 4.01 4.06 1r66A1 GLY 244 HA3 0.18 0.16 0.88 -0.51 4.01 4.73 1r66A1 GLY 245 H 0.11 0.07 -0.30 -0.55 8.43 7.76 1r66A1 GLY 245 HA2 0.13 0.09 0.18 -0.51 4.01 3.90 1r66A1 GLY 245 HA3 0.06 -0.06 0.15 -0.51 4.01 3.64 1r66A1 LEU 246 H 0.14 0.26 0.29 -0.55 8.37 8.52 1r66A1 LEU 246 HA 0.03 0.16 0.74 -0.75 4.35 4.53 1r66A1 LEU 246 HB2 0.04 0.01 0.15 -0.04 1.64 1.80 1r66A1 LEU 246 HB3 -0.06 -0.04 0.25 -0.04 1.64 1.75 1r66A1 LEU 246 HG -0.17 0.02 -0.32 -0.04 1.64 1.13 1r66A1 LEU 246 HD13 -0.01 -0.00 0.13 -0.04 0.93 0.99 1r66A1 LEU 246 HD23 -0.46 -0.02 -0.01 -0.04 0.89 0.36 1r66A1 GLU 247 H 0.01 0.19 0.18 -0.55 8.60 8.43 1r66A1 GLU 247 HA 0.03 0.22 0.96 -0.75 4.29 4.76 1r66A1 GLU 247 HB2 -0.02 -0.03 0.01 -0.04 2.09 2.01 1r66A1 GLU 247 HB3 -0.01 -0.01 0.17 -0.04 1.99 2.10 1r66A1 GLU 247 HG2 -0.01 -0.02 -0.24 -0.04 2.34 2.02 1r66A1 GLU 247 HG3 -0.03 0.02 -0.10 -0.04 2.34 2.19 1r66A1 LEU 248 H 0.13 0.65 0.40 -0.55 8.37 9.01 1r66A1 LEU 248 HA 0.02 0.18 0.98 -0.75 4.35 4.78 1r66A1 LEU 248 HB2 0.20 -0.04 -0.04 -0.04 1.64 1.72 1r66A1 LEU 248 HB3 0.02 0.04 -0.05 -0.04 1.64 1.62 1r66A1 LEU 248 HG -0.08 -0.03 -0.49 -0.04 1.64 1.00 1r66A1 LEU 248 HD13 -0.50 -0.02 -0.12 -0.04 0.93 0.25 1r66A1 LEU 248 HD23 -0.08 0.05 -0.04 -0.04 0.89 0.78 1r66A1 THR 249 H 0.04 0.09 0.19 -0.55 8.28 8.05 1r66A1 THR 249 HA 0.04 0.35 0.61 -0.75 4.39 4.64 1r66A1 THR 249 HB 0.04 0.20 0.25 -0.04 4.32 4.77 1r66A1 THR 249 HG23 0.01 0.04 0.07 -0.04 1.22 1.29 1r66A1 ASN 250 H 0.08 0.55 0.20 -0.55 8.53 8.81 1r66A1 ASN 250 HA 0.11 0.02 0.44 -0.75 4.76 4.57 1r66A1 ASN 250 HB2 0.10 -0.00 0.15 -0.04 2.88 3.08 1r66A1 ASN 250 HB3 0.08 -0.01 0.06 -0.04 2.79 2.87 1r66A1 ASN 250 HD21 0.16 -0.02 -0.05 -0.04 7.03 7.08 1r66A1 ASN 250 HD22 0.14 -0.06 0.02 -0.04 7.74 7.80 1r66A1 ARG 251 H 0.11 0.50 -0.02 -0.55 8.46 8.50 1r66A1 ARG 251 HA 0.33 0.08 0.47 -0.75 4.34 4.47 1r66A1 ARG 251 HB2 0.12 0.13 0.12 -0.04 1.90 2.23 1r66A1 ARG 251 HB3 0.09 -0.06 0.10 -0.04 1.80 1.88 1r66A1 ARG 251 HG2 0.11 -0.03 -0.26 -0.04 1.67 1.44 1r66A1 ARG 251 HG3 0.29 -0.02 0.03 -0.04 1.67 1.94 1r66A1 ARG 251 HD2 -0.05 -0.02 -0.02 -0.04 3.22 3.09 1r66A1 ARG 251 HD3 -0.25 -0.00 -0.03 -0.04 3.22 2.89 1r66A1 GLU 252 H 0.10 0.09 -0.14 -0.55 8.60 8.10 1r66A1 GLU 252 HA 0.15 0.11 0.44 -0.75 4.29 4.24 1r66A1 GLU 252 HB2 0.04 0.04 0.08 -0.04 2.09 2.21 1r66A1 GLU 252 HB3 0.05 0.04 0.06 -0.04 1.99 2.10 1r66A1 GLU 252 HG2 0.05 0.07 0.05 -0.04 2.34 2.46 1r66A1 GLU 252 HG3 0.05 -0.07 0.12 -0.04 2.34 2.40 1r66A1 LEU 253 H 0.05 0.56 -0.26 -0.55 8.37 8.18 1r66A1 LEU 253 HA -0.05 0.02 0.47 -0.75 4.35 4.04 1r66A1 LEU 253 HB2 -0.14 -0.00 -0.01 -0.04 1.64 1.45 1r66A1 LEU 253 HB3 -0.04 0.08 0.07 -0.04 1.64 1.70 1r66A1 LEU 253 HG -0.23 0.03 -0.33 -0.04 1.64 1.06 1r66A1 LEU 253 HD13 -0.26 -0.02 -0.03 -0.04 0.93 0.58 1r66A1 LEU 253 HD23 -0.72 -0.02 -0.10 -0.04 0.89 0.01 1r66A1 THR 254 H 0.08 0.61 -0.21 -0.55 8.28 8.21 1r66A1 THR 254 HA 0.01 -0.01 0.37 -0.75 4.39 4.01 1r66A1 THR 254 HB 0.16 0.15 0.18 -0.04 4.32 4.77 1r66A1 THR 254 HG23 -0.46 -0.01 -0.12 -0.04 1.22 0.59 1r66A1 GLY 255 H 0.19 0.52 -0.19 -0.55 8.43 8.41 1r66A1 GLY 255 HA2 -0.08 0.00 0.31 -0.51 4.01 3.73 1r66A1 GLY 255 HA3 0.28 0.06 0.27 -0.51 4.01 4.11 1r66A1 ILE 256 H 0.03 0.41 -0.26 -0.55 8.25 7.88 1r66A1 ILE 256 HA 0.01 0.02 0.50 -0.75 4.18 3.96 1r66A1 ILE 256 HB 0.01 0.11 0.15 -0.04 1.89 2.13 1r66A1 ILE 256 HG12 0.06 -0.03 0.02 -0.04 1.49 1.49 1r66A1 ILE 256 HG13 0.05 0.09 0.06 -0.04 1.21 1.37 1r66A1 ILE 256 HG23 0.04 -0.03 -0.12 -0.04 0.93 0.78 1r66A1 ILE 256 HD13 0.08 -0.04 -0.06 -0.04 0.88 0.82 1r66A1 LEU 257 H -0.08 0.56 -0.14 -0.55 8.37 8.17 1r66A1 LEU 257 HA -0.10 0.01 0.36 -0.75 4.35 3.86 1r66A1 LEU 257 HB2 -0.09 0.09 0.04 -0.04 1.64 1.64 1r66A1 LEU 257 HB3 -0.10 -0.01 -0.09 -0.04 1.64 1.40 1r66A1 LEU 257 HG -0.13 0.22 0.01 -0.04 1.64 1.70 1r66A1 LEU 257 HD13 -0.11 -0.03 -0.08 -0.04 0.93 0.67 1r66A1 LEU 257 HD23 -0.18 -0.03 -0.08 -0.04 0.89 0.55 1r66A1 LEU 258 H -0.20 0.68 -0.12 -0.55 8.37 8.19 1r66A1 LEU 258 HA -0.18 0.03 0.29 -0.75 4.35 3.74 1r66A1 LEU 258 HB2 -0.28 0.07 0.01 -0.04 1.64 1.39 1r66A1 LEU 258 HB3 -0.25 0.03 -0.39 -0.04 1.64 0.99 1r66A1 LEU 258 HG -0.49 0.16 -0.08 -0.04 1.64 1.19 1r66A1 LEU 258 HD13 -1.32 -0.07 -0.28 -0.04 0.93 -0.77 1r66A1 LEU 258 HD23 -0.35 -0.01 -0.20 -0.04 0.89 0.29 1r66A1 ASP 259 H -0.07 0.49 -0.23 -0.55 8.40 8.04 1r66A1 ASP 259 HA -0.03 0.06 0.42 -0.75 4.63 4.32 1r66A1 ASP 259 HB2 0.01 -0.04 0.10 -0.04 2.71 2.73 1r66A1 ASP 259 HB3 -0.01 0.09 0.18 -0.04 2.70 2.91 1r66A1 SER 260 H -0.06 0.57 -0.15 -0.55 8.46 8.28 1r66A1 SER 260 HA -0.03 -0.02 0.42 -0.75 4.49 4.10 1r66A1 SER 260 HB2 -0.05 0.00 0.09 -0.04 3.95 3.94 1r66A1 SER 260 HB3 -0.07 0.00 0.11 -0.04 3.93 3.93 1r66A1 LEU 261 H -0.07 0.36 -0.60 -0.55 8.37 7.51 1r66A1 LEU 261 HA -0.03 0.22 1.05 -0.75 4.35 4.83 1r66A1 LEU 261 HB2 -0.08 0.04 0.05 -0.04 1.64 1.61 1r66A1 LEU 261 HB3 -0.05 -0.01 0.11 -0.04 1.64 1.64 1r66A1 LEU 261 HG -0.06 -0.01 -0.03 -0.04 1.64 1.49 1r66A1 LEU 261 HD13 -0.02 0.02 -0.02 -0.04 0.93 0.87 1r66A1 LEU 261 HD23 -0.07 -0.03 -0.19 -0.04 0.89 0.55 1r66A1 GLY 262 H -0.04 0.48 -0.12 -0.55 8.43 8.21 1r66A1 GLY 262 HA2 -0.02 -0.04 0.36 -0.51 4.01 3.80 1r66A1 GLY 262 HA3 -0.02 0.02 0.42 -0.51 4.01 3.91 1r66A1 ALA 263 H -0.07 0.46 -0.18 -0.55 8.40 8.07 1r66A1 ALA 263 HA -0.05 0.26 1.01 -0.75 4.34 4.81 1r66A1 ALA 263 HB3 -0.11 -0.04 0.05 -0.04 1.41 1.27 1r66A1 ASP 264 H -0.09 0.24 0.16 -0.55 8.40 8.16 1r66A1 ASP 264 HA -0.08 0.26 0.91 -0.75 4.63 4.97 1r66A1 ASP 264 HB2 0.07 -0.04 0.10 -0.04 2.71 2.81 1r66A1 ASP 264 HB3 0.01 0.13 -0.18 -0.04 2.70 2.62 1r66A1 TRP 265 H 0.23 0.21 0.14 -0.55 7.97 8.00 1r66A1 TRP 265 HA -0.03 0.06 0.25 -0.75 4.62 4.15 1r66A1 TRP 265 HB2 -0.01 0.02 0.11 -0.04 3.23 3.31 1r66A1 TRP 265 HB3 -0.01 0.06 0.09 -0.04 3.23 3.32 1r66A1 TRP 265 HD1 -0.01 0.02 0.06 -0.04 7.22 7.25 1r66A1 TRP 265 HE1 -0.00 0.02 0.00 -0.04 10.20 10.17 1r66A1 TRP 265 HE3 -0.01 0.03 0.02 -0.04 7.59 7.59 1r66A1 TRP 265 HZ2 0.01 0.00 0.01 -0.04 7.44 7.42 1r66A1 TRP 265 HZ3 0.02 0.01 -0.05 -0.04 7.13 7.07 1r66A1 TRP 265 HH2 0.03 -0.01 0.06 -0.04 7.19 7.23 1r66A1 SER 266 H 0.09 0.05 -0.35 -0.55 8.46 7.71 1r66A1 SER 266 HA 0.08 0.11 0.43 -0.75 4.49 4.35 1r66A1 SER 266 HB2 0.02 0.04 0.09 -0.04 3.95 4.07 1r66A1 SER 266 HB3 0.05 -0.05 0.06 -0.04 3.93 3.95 1r66A1 SER 267 H -0.07 0.45 -0.29 -0.55 8.46 8.01 1r66A1 SER 267 HA -0.07 0.14 0.59 -0.75 4.49 4.39 1r66A1 SER 267 HB2 -0.19 0.06 0.08 -0.04 3.95 3.86 1r66A1 SER 267 HB3 -0.17 0.04 0.08 -0.04 3.93 3.84 1r66A1 VAL 268 H -0.04 0.42 -0.13 -0.55 8.24 7.94 1r66A1 VAL 268 HA -0.18 0.01 0.85 -0.75 4.13 4.05 1r66A1 VAL 268 HB 0.25 0.07 0.10 -0.04 2.12 2.51 1r66A1 VAL 268 HG13 0.16 -0.02 -0.10 -0.04 0.97 0.97 1r66A1 VAL 268 HG23 -0.57 -0.03 -0.05 -0.04 0.95 0.25 1r66A1 ARG 269 H -0.05 0.71 0.35 -0.55 8.46 8.92 1r66A1 ARG 269 HA 0.04 0.21 0.98 -0.75 4.34 4.82 1r66A1 ARG 269 HB2 0.02 -0.08 -0.16 -0.04 1.90 1.63 1r66A1 ARG 269 HB3 0.03 0.02 -0.02 -0.04 1.80 1.78 1r66A1 ARG 269 HG2 -0.01 0.15 -0.37 -0.04 1.67 1.40 1r66A1 ARG 269 HG3 -0.05 -0.06 -0.24 -0.04 1.67 1.28 1r66A1 ARG 269 HD2 -0.00 0.02 -0.09 -0.04 3.22 3.11 1r66A1 ARG 269 HD3 -0.02 -0.00 -0.12 -0.04 3.22 3.03 1r66A1 LYS 270 H 0.06 0.16 0.13 -0.55 8.42 8.22 1r66A1 LYS 270 HA 0.11 0.25 0.83 -0.75 4.32 4.76 1r66A1 LYS 270 HB2 0.09 0.03 0.07 -0.04 1.87 2.01 1r66A1 LYS 270 HB3 0.06 -0.06 0.17 -0.04 1.79 1.92 1r66A1 LYS 270 HG2 0.07 -0.09 -0.39 -0.04 1.46 1.00 1r66A1 LYS 270 HG3 0.09 0.30 -0.01 -0.04 1.46 1.79 1r66A1 LYS 270 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.68 1r66A1 LYS 270 HD3 0.04 -0.05 -0.05 -0.04 1.68 1.58 1r66A1 LYS 270 HE2 0.04 -0.06 -0.08 -0.04 2.99 2.84 1r66A1 LYS 270 HE3 0.06 0.05 -0.20 -0.04 2.99 2.85 1r66A1 VAL 271 H 0.16 0.57 0.13 -0.55 8.24 8.55 1r66A1 VAL 271 HA 0.08 0.19 0.87 -0.75 4.13 4.52 1r66A1 VAL 271 HB 0.10 -0.04 0.05 -0.04 2.12 2.19 1r66A1 VAL 271 HG13 0.10 0.03 -0.26 -0.04 0.97 0.80 1r66A1 VAL 271 HG23 0.34 0.04 -0.40 -0.04 0.95 0.89 1r66A1 ALA 272 H 0.04 0.14 0.11 -0.55 8.40 8.14 1r66A1 ALA 272 HA 0.02 0.00 0.43 -0.75 4.34 4.04 1r66A1 ALA 272 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 1r66A1 ASP 273 H 0.01 0.10 0.22 -0.55 8.40 8.18 1r66A1 ASP 273 HA -0.03 -0.01 0.50 -0.75 4.63 4.34 1r66A1 ASP 273 HB2 0.07 -0.03 0.19 -0.04 2.71 2.90 1r66A1 ASP 273 HB3 0.03 0.06 0.04 -0.04 2.70 2.79 1r66A1 ARG 274 H -0.29 0.04 0.14 -0.55 8.46 7.80 1r66A1 ARG 274 HA -0.34 0.10 0.53 -0.75 4.34 3.88 1r66A1 ARG 274 HB2 -0.69 0.03 0.12 -0.04 1.90 1.32 1r66A1 ARG 274 HB3 -0.54 -0.08 0.12 -0.04 1.80 1.27 1r66A1 ARG 274 HG2 -0.13 0.24 -0.37 -0.04 1.67 1.37 1r66A1 ARG 274 HG3 -0.21 -0.01 0.00 -0.04 1.67 1.42 1r66A1 ARG 274 HD2 -0.49 -0.04 -0.02 -0.04 3.22 2.63 1r66A1 ARG 274 HD3 -0.10 -0.02 -0.08 -0.04 3.22 2.99 1r66A1 LYS 275 H -0.12 0.14 0.16 -0.55 8.42 8.05 1r66A1 LYS 275 HA -0.02 0.05 0.41 -0.75 4.32 4.01 1r66A1 LYS 275 HB2 -0.06 -0.05 0.17 -0.04 1.87 1.89 1r66A1 LYS 275 HB3 -0.03 0.06 -0.02 -0.04 1.79 1.76 1r66A1 LYS 275 HG2 -0.03 0.02 0.07 -0.04 1.46 1.48 1r66A1 LYS 275 HG3 -0.05 0.02 0.09 -0.04 1.46 1.48 1r66A1 LYS 275 HD2 -0.03 0.03 0.03 -0.04 1.69 1.67 1r66A1 LYS 275 HD3 -0.04 -0.00 0.03 -0.04 1.68 1.63 1r66A1 LYS 275 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.95 1r66A1 LYS 275 HE3 -0.02 0.00 0.03 -0.04 2.99 2.96 1r66A1 GLY 276 H 0.02 0.15 0.18 -0.55 8.43 8.23 1r66A1 GLY 276 HA2 0.04 0.06 0.29 -0.51 4.01 3.88 1r66A1 GLY 276 HA3 0.03 0.08 0.32 -0.51 4.01 3.93 1r66A1 HIS 277 H 0.12 0.39 -0.39 -0.55 8.41 7.98 1r66A1 HIS 277 HA 0.03 -0.08 0.22 -0.75 4.63 4.05 1r66A1 HIS 277 HB2 -0.00 0.28 0.08 -0.04 3.26 3.58 1r66A1 HIS 277 HB3 0.02 -0.04 0.02 -0.04 3.20 3.15 1r66A1 HIS 277 HD2 0.03 -0.11 0.04 -0.04 6.97 6.88 1r66A1 HIS 277 HE1 0.19 -0.03 0.01 -0.04 7.75 7.87 1r66A1 ASP 278 H 0.27 0.02 0.15 -0.55 8.40 8.28 1r66A1 ASP 278 HA 0.06 0.11 0.49 -0.75 4.63 4.53 1r66A1 ASP 278 HB2 -0.02 -0.10 0.11 -0.04 2.71 2.66 1r66A1 ASP 278 HB3 0.05 0.05 -0.04 -0.04 2.70 2.71 1r66A1 LEU 279 H -0.04 0.15 0.19 -0.55 8.37 8.13 1r66A1 LEU 279 HA -0.22 0.04 0.39 -0.75 4.35 3.81 1r66A1 LEU 279 HB2 -0.05 -0.03 0.07 -0.04 1.64 1.60 1r66A1 LEU 279 HB3 -0.08 0.03 -0.05 -0.04 1.64 1.49 1r66A1 LEU 279 HG -0.04 0.07 0.07 -0.04 1.64 1.69 1r66A1 LEU 279 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.86 1r66A1 LEU 279 HD23 -0.10 -0.01 -0.04 -0.04 0.89 0.70 1r66A1 ARG 280 H -0.08 0.09 0.03 -0.55 8.46 7.95 1r66A1 ARG 280 HA -0.21 0.26 0.76 -0.75 4.34 4.39 1r66A1 ARG 280 HB2 -0.11 0.06 -0.11 -0.04 1.90 1.70 1r66A1 ARG 280 HB3 -0.12 -0.00 -0.10 -0.04 1.80 1.54 1r66A1 ARG 280 HG2 -0.20 -0.03 -0.41 -0.04 1.67 0.98 1r66A1 ARG 280 HG3 -0.13 -0.06 -0.04 -0.04 1.67 1.40 1r66A1 ARG 280 HD2 -0.09 -0.07 -0.01 -0.04 3.22 3.00 1r66A1 ARG 280 HD3 -0.13 0.21 -0.01 -0.04 3.22 3.25 1r66A1 TYR 281 H -0.13 0.46 0.20 -0.55 8.29 8.27 1r66A1 TYR 281 HA -0.17 0.21 0.89 -0.75 4.56 4.74 1r66A1 TYR 281 HB2 -0.02 -0.13 0.13 -0.04 3.06 3.00 1r66A1 TYR 281 HB3 0.23 -0.05 -0.03 -0.04 2.98 3.08 1r66A1 TYR 281 HD2 0.25 0.05 -0.02 -0.04 7.15 7.39 1r66A1 TYR 281 HE2 0.14 0.13 0.06 -0.04 6.85 7.14 1r66A1 SER 282 H -0.50 0.30 0.04 -0.55 8.46 7.75 1r66A1 SER 282 HA -0.06 0.02 0.53 -0.75 4.49 4.23 1r66A1 SER 282 HB2 -0.19 0.10 -0.19 -0.04 3.95 3.64 1r66A1 SER 282 HB3 -0.36 0.19 0.09 -0.04 3.93 3.81 1r66A1 LEU 283 H 0.02 0.15 0.07 -0.55 8.37 8.07 1r66A1 LEU 283 HA 0.15 0.20 0.98 -0.75 4.35 4.93 1r66A1 LEU 283 HB2 0.04 -0.10 -0.02 -0.04 1.64 1.51 1r66A1 LEU 283 HB3 0.04 0.07 -0.38 -0.04 1.64 1.33 1r66A1 LEU 283 HG 0.06 -0.10 -0.23 -0.04 1.64 1.34 1r66A1 LEU 283 HD13 -0.14 -0.02 -0.33 -0.04 0.93 0.40 1r66A1 LEU 283 HD23 -0.33 0.04 -0.12 -0.04 0.89 0.43 1r66A1 ASP 284 H 0.23 0.77 0.21 -0.55 8.40 9.06 1r66A1 ASP 284 HA 0.08 0.10 0.67 -0.75 4.63 4.73 1r66A1 ASP 284 HB2 0.07 0.03 -0.14 -0.04 2.71 2.62 1r66A1 ASP 284 HB3 0.13 0.08 0.11 -0.04 2.70 2.98 1r66A1 GLY 285 H 0.11 0.23 0.10 -0.55 8.43 8.33 1r66A1 GLY 285 HA2 0.18 0.22 0.85 -0.51 4.01 4.75 1r66A1 GLY 285 HA3 0.17 -0.01 0.31 -0.51 4.01 3.97 1r66A1 GLY 286 H 0.08 0.12 -0.22 -0.55 8.43 7.86 1r66A1 GLY 286 HA2 0.07 0.14 0.39 -0.51 4.01 4.10 1r66A1 GLY 286 HA3 0.05 0.09 0.30 -0.51 4.01 3.94 1r66A1 LYS 287 H 0.03 0.06 -0.13 -0.55 8.42 7.84 1r66A1 LYS 287 HA 0.04 0.13 0.39 -0.75 4.32 4.12 1r66A1 LYS 287 HB2 -0.05 -0.03 0.15 -0.04 1.87 1.89 1r66A1 LYS 287 HB3 -0.01 -0.10 0.17 -0.04 1.79 1.81 1r66A1 LYS 287 HG2 0.05 0.05 -0.22 -0.04 1.46 1.29 1r66A1 LYS 287 HG3 -0.02 0.04 0.04 -0.04 1.46 1.47 1r66A1 LYS 287 HD2 -0.16 -0.08 0.07 -0.04 1.69 1.48 1r66A1 LYS 287 HD3 -0.26 0.01 0.14 -0.04 1.68 1.54 1r66A1 LYS 287 HE2 -0.58 0.01 -0.01 -0.04 2.99 2.37 1r66A1 LYS 287 HE3 -0.18 -0.00 0.02 -0.04 2.99 2.78 1r66A1 ILE 288 H 0.14 0.09 -0.07 -0.55 8.25 7.87 1r66A1 ILE 288 HA 0.21 0.12 0.49 -0.75 4.18 4.25 1r66A1 ILE 288 HB 0.19 -0.02 0.09 -0.04 1.89 2.11 1r66A1 ILE 288 HG12 0.09 -0.06 -0.07 -0.04 1.49 1.41 1r66A1 ILE 288 HG13 -0.02 0.05 -0.00 -0.04 1.21 1.19 1r66A1 ILE 288 HG23 0.18 0.01 0.02 -0.04 0.93 1.11 1r66A1 ILE 288 HD13 -0.18 0.01 -0.11 -0.04 0.88 0.55 1r66A1 GLU 289 H 0.14 0.25 -0.31 -0.55 8.60 8.13 1r66A1 GLU 289 HA 0.13 0.02 0.53 -0.75 4.29 4.22 1r66A1 GLU 289 HB2 0.12 0.06 0.14 -0.04 2.09 2.37 1r66A1 GLU 289 HB3 0.08 0.01 0.21 -0.04 1.99 2.25 1r66A1 GLU 289 HG2 0.05 0.02 -0.26 -0.04 2.34 2.10 1r66A1 GLU 289 HG3 0.04 0.06 -0.11 -0.04 2.34 2.28 1r66A1 ARG 290 H 0.07 0.63 0.07 -0.55 8.46 8.68 1r66A1 ARG 290 HA 0.04 0.08 0.41 -0.75 4.34 4.12 1r66A1 ARG 290 HB2 0.03 -0.00 0.09 -0.04 1.90 1.98 1r66A1 ARG 290 HB3 0.04 -0.07 0.10 -0.04 1.80 1.82 1r66A1 ARG 290 HG2 0.05 0.09 0.15 -0.04 1.67 1.92 1r66A1 ARG 290 HG3 0.03 0.02 -0.11 -0.04 1.67 1.57 1r66A1 ARG 290 HD2 0.02 -0.00 -0.03 -0.04 3.22 3.17 1r66A1 ARG 290 HD3 0.03 -0.05 -0.09 -0.04 3.22 3.06 1r66A1 GLU 291 H 0.09 0.47 -0.12 -0.55 8.60 8.49 1r66A1 GLU 291 HA 0.06 0.14 0.72 -0.75 4.29 4.46 1r66A1 GLU 291 HB2 0.17 -0.01 0.07 -0.04 2.09 2.28 1r66A1 GLU 291 HB3 0.13 0.04 -0.06 -0.04 1.99 2.06 1r66A1 GLU 291 HG2 0.06 0.02 -0.01 -0.04 2.34 2.38 1r66A1 GLU 291 HG3 0.07 -0.06 0.02 -0.04 2.34 2.33 1r66A1 LEU 292 H 0.08 0.40 -0.00 -0.55 8.37 8.30 1r66A1 LEU 292 HA 0.03 0.31 1.00 -0.75 4.35 4.93 1r66A1 LEU 292 HB2 0.01 -0.07 0.01 -0.04 1.64 1.55 1r66A1 LEU 292 HB3 -0.02 0.01 0.03 -0.04 1.64 1.62 1r66A1 LEU 292 HG -0.00 -0.13 -0.29 -0.04 1.64 1.18 1r66A1 LEU 292 HD13 -0.37 -0.03 -0.28 -0.04 0.93 0.21 1r66A1 LEU 292 HD23 -0.05 0.10 -0.23 -0.04 0.89 0.67 1r66A1 GLY 293 H 0.07 0.34 0.03 -0.55 8.43 8.32 1r66A1 GLY 293 HA2 0.05 0.08 0.34 -0.51 4.01 3.97 1r66A1 GLY 293 HA3 0.05 0.08 0.43 -0.51 4.01 4.06 1r66A1 TYR 294 H 0.19 0.20 -0.22 -0.55 8.29 7.91 1r66A1 TYR 294 HA 0.03 0.18 0.61 -0.75 4.56 4.63 1r66A1 TYR 294 HB2 0.02 0.08 -0.11 -0.04 3.06 3.01 1r66A1 TYR 294 HB3 0.04 -0.08 -0.13 -0.04 2.98 2.76 1r66A1 TYR 294 HD2 0.06 0.01 -0.22 -0.04 7.15 6.96 1r66A1 TYR 294 HE2 0.08 -0.03 -0.15 -0.04 6.85 6.71 1r66A1 ARG 295 H -0.50 0.33 0.15 -0.55 8.46 7.89 1r66A1 ARG 295 HA -0.40 0.05 0.61 -0.75 4.34 3.84 1r66A1 ARG 295 HB2 -0.13 0.05 -0.05 -0.04 1.90 1.73 1r66A1 ARG 295 HB3 -0.13 0.06 -0.01 -0.04 1.80 1.69 1r66A1 ARG 295 HG2 -0.06 0.00 0.12 -0.04 1.67 1.69 1r66A1 ARG 295 HG3 -0.04 0.04 -0.24 -0.04 1.67 1.39 1r66A1 ARG 295 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.12 1r66A1 ARG 295 HD3 -0.03 0.02 -0.03 -0.04 3.22 3.14 1r66A1 PRO 296 HA -0.11 0.03 0.49 -0.51 4.44 4.34 1r66A1 PRO 296 HB2 0.06 0.03 -0.09 -0.04 2.28 2.23 1r66A1 PRO 296 HB3 0.13 -0.05 0.14 -0.04 2.02 2.20 1r66A1 PRO 296 HG2 0.06 0.09 0.08 -0.04 2.03 2.21 1r66A1 PRO 296 HG3 0.14 0.04 -0.06 -0.04 2.03 2.11 1r66A1 PRO 296 HD2 -0.09 0.13 0.16 -0.04 3.68 3.84 1r66A1 PRO 296 HD3 -0.16 0.11 0.01 -0.04 3.65 3.58 1r66A1 GLN 297 H 0.02 0.00 0.21 -0.55 8.47 8.16 1r66A1 GLN 297 HA -0.01 0.27 0.89 -0.75 4.36 4.76 1r66A1 GLN 297 HB2 0.01 -0.04 0.06 -0.04 2.15 2.14 1r66A1 GLN 297 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 1r66A1 GLN 297 HG2 -0.03 0.05 -0.12 -0.04 2.40 2.26 1r66A1 GLN 297 HG3 -0.06 0.14 -0.23 -0.04 2.39 2.21 1r66A1 GLN 297 HE21 0.01 0.03 -0.00 -0.04 6.97 6.96 1r66A1 GLN 297 HE22 -0.02 0.04 -0.02 -0.04 7.69 7.65 1r66A1 VAL 298 H 0.06 -0.00 0.08 -0.55 8.24 7.84 1r66A1 VAL 298 HA 0.01 0.24 0.92 -0.75 4.13 4.54 1r66A1 VAL 298 HB 0.08 -0.14 0.20 -0.04 2.12 2.22 1r66A1 VAL 298 HG13 -0.08 0.03 -0.12 -0.04 0.97 0.75 1r66A1 VAL 298 HG23 -0.13 0.01 -0.04 -0.04 0.95 0.75 1r66A1 SER 299 H 0.06 0.24 0.14 -0.55 8.46 8.35 1r66A1 SER 299 HA 0.15 0.16 0.49 -0.75 4.49 4.53 1r66A1 SER 299 HB2 0.10 0.03 0.10 -0.04 3.95 4.15 1r66A1 SER 299 HB3 0.07 0.17 0.11 -0.04 3.93 4.24 1r66A1 PHE 300 H 0.31 0.23 0.18 -0.55 8.34 8.51 1r66A1 PHE 300 HA 0.21 0.05 0.31 -0.75 4.62 4.44 1r66A1 PHE 300 HB2 0.11 0.07 0.15 -0.04 3.15 3.43 1r66A1 PHE 300 HB3 0.04 -0.00 0.11 -0.04 3.06 3.17 1r66A1 PHE 300 HD2 0.03 0.01 -0.12 -0.04 7.28 7.16 1r66A1 PHE 300 HE2 -0.46 0.01 -0.11 -0.04 7.38 6.79 1r66A1 PHE 300 HZ -0.62 0.02 -0.09 -0.04 7.32 6.60 1r66A1 ALA 301 H 0.17 0.12 -0.08 -0.55 8.40 8.06 1r66A1 ALA 301 HA -0.09 0.11 0.38 -0.75 4.34 4.00 1r66A1 ALA 301 HB3 0.05 0.03 0.06 -0.04 1.41 1.51 1r66A1 ASP 302 H 0.03 0.05 -0.27 -0.55 8.40 7.66 1r66A1 ASP 302 HA -0.01 0.15 0.53 -0.75 4.63 4.55 1r66A1 ASP 302 HB2 0.02 -0.01 0.09 -0.04 2.71 2.77 1r66A1 ASP 302 HB3 0.00 0.05 0.02 -0.04 2.70 2.74 1r66A1 GLY 303 H 0.06 0.75 -0.03 -0.55 8.43 8.66 1r66A1 GLY 303 HA2 0.08 0.03 0.37 -0.51 4.01 3.98 1r66A1 GLY 303 HA3 0.30 -0.00 0.23 -0.51 4.01 4.02 1r66A1 LEU 304 H -0.26 0.81 -0.12 -0.55 8.37 8.26 1r66A1 LEU 304 HA -0.24 -0.04 0.40 -0.75 4.35 3.71 1r66A1 LEU 304 HB2 -1.56 -0.06 0.04 -0.04 1.64 0.01 1r66A1 LEU 304 HB3 -0.60 0.11 0.04 -0.04 1.64 1.15 1r66A1 LEU 304 HG -0.29 0.03 -0.16 -0.04 1.64 1.18 1r66A1 LEU 304 HD13 -0.50 -0.03 -0.03 -0.04 0.93 0.33 1r66A1 LEU 304 HD23 -0.31 0.01 -0.13 -0.04 0.89 0.42 1r66A1 ALA 305 H -0.09 0.43 -0.29 -0.55 8.40 7.90 1r66A1 ALA 305 HA -0.04 0.05 0.44 -0.75 4.34 4.03 1r66A1 ALA 305 HB3 -0.02 0.03 0.14 -0.04 1.41 1.51 1r66A1 ARG 306 H 0.04 0.54 -0.09 -0.55 8.46 8.40 1r66A1 ARG 306 HA 0.07 0.07 0.48 -0.75 4.34 4.21 1r66A1 ARG 306 HB2 0.09 0.07 0.13 -0.04 1.90 2.16 1r66A1 ARG 306 HB3 0.10 -0.04 -0.04 -0.04 1.80 1.78 1r66A1 ARG 306 HG2 0.04 0.00 0.04 -0.04 1.67 1.72 1r66A1 ARG 306 HG3 0.03 0.12 0.07 -0.04 1.67 1.84 1r66A1 ARG 306 HD2 0.04 -0.01 -0.01 -0.04 3.22 3.20 1r66A1 ARG 306 HD3 0.02 0.02 -0.01 -0.04 3.22 3.22 1r66A1 THR 307 H 0.13 0.48 -0.29 -0.55 8.28 8.05 1r66A1 THR 307 HA 0.18 0.00 0.49 -0.75 4.39 4.31 1r66A1 THR 307 HB 0.12 0.10 0.14 -0.04 4.32 4.64 1r66A1 THR 307 HG23 0.24 -0.04 -0.21 -0.04 1.22 1.16 1r66A1 VAL 308 H 0.06 0.68 -0.05 -0.55 8.24 8.38 1r66A1 VAL 308 HA 0.12 -0.03 0.40 -0.75 4.13 3.88 1r66A1 VAL 308 HB 0.00 0.13 0.16 -0.04 2.12 2.37 1r66A1 VAL 308 HG13 0.00 0.02 -0.15 -0.04 0.97 0.80 1r66A1 VAL 308 HG23 -0.08 -0.01 0.00 -0.04 0.95 0.83 1r66A1 ARG 309 H 0.09 0.51 -0.20 -0.55 8.46 8.31 1r66A1 ARG 309 HA 0.06 0.05 0.39 -0.75 4.34 4.08 1r66A1 ARG 309 HB2 0.05 0.08 0.15 -0.04 1.90 2.14 1r66A1 ARG 309 HB3 0.10 0.10 0.16 -0.04 1.80 2.12 1r66A1 ARG 309 HG2 0.04 -0.02 -0.17 -0.04 1.67 1.48 1r66A1 ARG 309 HG3 0.02 -0.01 0.03 -0.04 1.67 1.67 1r66A1 ARG 309 HD2 0.02 -0.00 -0.00 -0.04 3.22 3.20 1r66A1 ARG 309 HD3 0.05 -0.01 0.01 -0.04 3.22 3.22 1r66A1 TRP 310 H 0.27 0.50 -0.23 -0.55 7.97 7.96 1r66A1 TRP 310 HA -0.09 0.02 0.37 -0.75 4.62 4.16 1r66A1 TRP 310 HB2 -0.09 0.09 0.16 -0.04 3.23 3.34 1r66A1 TRP 310 HB3 -0.17 0.08 0.14 -0.04 3.23 3.24 1r66A1 TRP 310 HD1 -0.17 0.04 0.01 -0.04 7.22 7.06 1r66A1 TRP 310 HE1 -0.46 0.05 -0.02 -0.04 10.20 9.73 1r66A1 TRP 310 HE3 -1.49 0.12 -0.26 -0.04 7.59 5.91 1r66A1 TRP 310 HZ2 -1.89 0.08 -0.04 -0.04 7.44 5.55 1r66A1 TRP 310 HZ3 -1.13 0.07 -0.03 -0.04 7.13 6.00 1r66A1 TRP 310 HH2 -2.34 0.05 -0.03 -0.04 7.19 4.83 1r66A1 TYR 311 H 0.40 0.48 -0.20 -0.55 8.29 8.41 1r66A1 TYR 311 HA 0.20 -0.03 0.45 -0.75 4.56 4.42 1r66A1 TYR 311 HB2 0.02 0.09 0.08 -0.04 3.06 3.21 1r66A1 TYR 311 HB3 -0.16 0.00 -0.07 -0.04 2.98 2.70 1r66A1 TYR 311 HD2 -0.12 0.17 -0.04 -0.04 7.15 7.11 1r66A1 TYR 311 HE2 0.17 0.01 -0.08 -0.04 6.85 6.91 1r66A1 ARG 312 H 0.14 0.55 -0.14 -0.55 8.46 8.45 1r66A1 ARG 312 HA 0.17 0.02 0.42 -0.75 4.34 4.20 1r66A1 ARG 312 HB2 0.06 0.00 0.22 -0.04 1.90 2.14 1r66A1 ARG 312 HB3 0.03 0.00 -0.03 -0.04 1.80 1.76 1r66A1 ARG 312 HG2 0.07 -0.01 0.06 -0.04 1.67 1.75 1r66A1 ARG 312 HG3 0.06 0.00 0.01 -0.04 1.67 1.70 1r66A1 ARG 312 HD2 0.02 -0.02 0.01 -0.04 3.22 3.19 1r66A1 ARG 312 HD3 0.02 0.00 -0.00 -0.04 3.22 3.19 1r66A1 GLU 313 H -0.09 0.53 -0.20 -0.55 8.60 8.30 1r66A1 GLU 313 HA -0.09 0.15 0.80 -0.75 4.29 4.39 1r66A1 GLU 313 HB2 -0.27 0.01 0.05 -0.04 2.09 1.84 1r66A1 GLU 313 HB3 -0.15 -0.07 0.16 -0.04 1.99 1.89 1r66A1 GLU 313 HG2 -0.05 -0.04 -0.08 -0.04 2.34 2.13 1r66A1 GLU 313 HG3 -0.06 0.47 0.09 -0.04 2.34 2.80 1r66A1 ASN 314 H -0.20 0.40 -0.39 -0.55 8.53 7.80 1r66A1 ASN 314 HA -0.36 0.12 0.86 -0.75 4.76 4.63 1r66A1 ASN 314 HB2 -1.60 0.22 0.11 -0.04 2.88 1.57 1r66A1 ASN 314 HB3 -0.88 -0.19 0.20 -0.04 2.79 1.87 1r66A1 ASN 314 HD21 -0.87 -0.02 -0.08 -0.04 7.03 6.01 1r66A1 ASN 314 HD22 -1.64 0.30 0.00 -0.04 7.74 6.36 1r66A1 ARG 315 H -0.20 0.34 -0.10 -0.55 8.46 7.94 1r66A1 ARG 315 HA -2.09 0.04 0.38 -0.75 4.34 1.92 1r66A1 ARG 315 HB2 -0.29 0.15 0.12 -0.04 1.90 1.84 1r66A1 ARG 315 HB3 -0.33 -0.00 0.08 -0.04 1.80 1.51 1r66A1 ARG 315 HG2 -0.60 -0.04 -0.22 -0.04 1.67 0.77 1r66A1 ARG 315 HG3 -1.27 -0.01 0.06 -0.04 1.67 0.40 1r66A1 ARG 315 HD2 -0.21 -0.00 -0.02 -0.04 3.22 2.96 1r66A1 ARG 315 HD3 -0.26 -0.01 -0.03 -0.04 3.22 2.88 1r66A1 GLY 316 H -0.28 0.12 -0.34 -0.55 8.43 7.39 1r66A1 GLY 316 HA2 -0.23 0.06 0.34 -0.51 4.01 3.68 1r66A1 GLY 316 HA3 -0.14 0.03 0.25 -0.51 4.01 3.64 1r66A1 TRP 317 H -0.04 0.40 -0.26 -0.55 7.97 7.53 1r66A1 TRP 317 HA -0.03 0.09 0.65 -0.75 4.62 4.57 1r66A1 TRP 317 HB2 -0.07 -0.03 0.06 -0.04 3.23 3.15 1r66A1 TRP 317 HB3 -0.09 0.10 0.13 -0.04 3.23 3.32 1r66A1 TRP 317 HD1 0.22 0.00 -0.06 -0.04 7.22 7.34 1r66A1 TRP 317 HE1 0.34 -0.08 -0.15 -0.04 10.20 10.27 1r66A1 TRP 317 HE3 0.48 0.06 -0.21 -0.04 7.59 7.88 1r66A1 TRP 317 HZ2 0.30 0.04 -0.11 -0.04 7.44 7.63 1r66A1 TRP 317 HZ3 0.42 0.10 -0.15 -0.04 7.13 7.45 1r66A1 TRP 317 HH2 0.20 -0.03 -0.71 -0.04 7.19 6.60 1r66A1 TRP 318 H 0.05 0.34 0.03 -0.55 7.97 7.85 1r66A1 TRP 318 HA -0.27 0.16 0.74 -0.75 4.62 4.51 1r66A1 TRP 318 HB2 0.20 -0.03 0.02 -0.04 3.23 3.38 1r66A1 TRP 318 HB3 0.72 -0.05 0.01 -0.04 3.23 3.87 1r66A1 TRP 318 HD1 0.17 -0.04 -0.09 -0.04 7.22 7.22 1r66A1 TRP 318 HE1 0.07 0.52 -0.04 -0.04 10.20 10.71 1r66A1 TRP 318 HE3 0.04 -0.05 -0.43 -0.04 7.59 7.11 1r66A1 TRP 318 HZ2 0.04 0.06 -0.02 -0.04 7.44 7.47 1r66A1 TRP 318 HZ3 0.02 0.01 -0.07 -0.04 7.13 7.05 1r66A1 TRP 318 HH2 0.01 0.08 -0.08 -0.04 7.19 7.17 1r66A1 GLU 319 H -0.57 0.64 -0.03 -0.55 8.60 8.10 1r66A1 GLU 319 HA 0.01 0.01 0.41 -0.75 4.29 3.97 1r66A1 GLU 319 HB2 -0.66 0.23 0.15 -0.04 2.09 1.76 1r66A1 GLU 319 HB3 -0.26 0.01 0.01 -0.04 1.99 1.72 1r66A1 GLU 319 HG2 -0.12 -0.04 -0.03 -0.04 2.34 2.11 1r66A1 GLU 319 HG3 -0.24 -0.01 0.05 -0.04 2.34 2.10 1r66A1 PRO 320 HA -0.06 0.05 0.37 -0.51 4.44 4.29 1r66A1 PRO 320 HB2 -0.13 0.02 -0.11 -0.04 2.28 2.02 1r66A1 PRO 320 HB3 -0.08 -0.03 0.07 -0.04 2.02 1.94 1r66A1 PRO 320 HG2 -0.17 0.11 0.04 -0.04 2.03 1.97 1r66A1 PRO 320 HG3 -0.12 -0.00 0.05 -0.04 2.03 1.92 1r66A1 PRO 320 HD2 -0.19 0.07 -0.65 -0.04 3.68 2.87 1r66A1 PRO 320 HD3 -0.20 0.10 0.00 -0.04 3.65 3.51 1r66A1 LEU 321 H -0.11 0.32 -0.57 -0.55 8.37 7.47 1r66A1 LEU 321 HA -0.05 0.10 0.58 -0.75 4.35 4.22 1r66A1 LEU 321 HB2 -0.26 0.06 0.04 -0.04 1.64 1.44 1r66A1 LEU 321 HB3 -0.35 -0.12 0.11 -0.04 1.64 1.24 1r66A1 LEU 321 HG -0.47 0.17 0.05 -0.04 1.64 1.35 1r66A1 LEU 321 HD13 -1.16 -0.06 -0.03 -0.04 0.93 -0.36 1r66A1 LEU 321 HD23 -0.22 -0.01 -0.05 -0.04 0.89 0.57 1r66A1 LYS 322 H 0.05 0.45 -0.36 -0.55 8.42 8.01 1r66A1 LYS 322 HA 0.06 0.08 0.53 -0.75 4.32 4.24 1r66A1 LYS 322 HB2 0.16 0.17 0.10 -0.04 1.87 2.26 1r66A1 LYS 322 HB3 0.11 -0.04 0.03 -0.04 1.79 1.85 1r66A1 LYS 322 HG2 0.07 -0.06 -0.12 -0.04 1.46 1.30 1r66A1 LYS 322 HG3 0.24 0.15 -0.08 -0.04 1.46 1.73 1r66A1 LYS 322 HD2 0.04 -0.06 -0.09 -0.04 1.69 1.54 1r66A1 LYS 322 HD3 0.45 0.03 -0.07 -0.04 1.68 2.05 1r66A1 LYS 322 HE2 0.12 0.02 -0.05 -0.04 2.99 3.04 1r66A1 LYS 322 HE3 0.06 -0.03 -0.04 -0.04 2.99 2.94